ChemSpider 2D Image | 2GEC7KBO31 | C10H12O3

2GEC7KBO31

  • Molecular FormulaC10H12O3
  • Average mass180.201 Da
  • Monoisotopic mass180.078644 Da
  • ChemSpider ID7410

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

104-21-2 [RN]
203-185-8 [EINECS]
2GEC7KBO31
4-Methoxybenzyl acetate [ACD/IUPAC Name]
4-Methoxybenzyl-acetat [German] [ACD/IUPAC Name]
Acétate de 4-méthoxybenzyle [French] [ACD/IUPAC Name]
Anisyl acetate
Benzenemethanol, 4-methoxy-, acetate [ACD/Index Name]
MFCD00038509 [MDL number]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2098 [DBID]
6(3)4549 [DBID]
AI3-04097 [DBID]
FEMA No. 2098 [DBID]
NSC 46102 [DBID]
NSC46102 [DBID]
W209805_ALDRICH [DBID]
ZINC01677778 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1349 (estimated with error: 89) NIST Spectra mainlib_232282, replib_39027, replib_141129, replib_109832
      1387 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60C=>5C/min =>220C (5min) =>3C/min =>245C(5min); CAS no: 1331835; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Khan, M.; Verma, S.C.; Srivastava, S.K.; Shawl, A.S.; Syamsundar, K.V.; Khanuja, S.P.S.; Kumar, T., Essential oil composition of Taxus wallichiana Zucc. from the Northern Himalayan region of India, Flavour Fragr. J., 21, 2006, 772-775.) NIST Spectra nist ri
      1382 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 1331835; Active phase: SE-30; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D., Temperature Dependence of the Retention Index for Perfumery Compounds on a Se-30 Glass Capillary Column. II. The Hyperbolic Equation, J. Chromatogr., 848, 1999, 215-227.) NIST Spectra nist ri
      1382.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 1331835; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1390 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1331835; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1376 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3.5 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 1331835; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stashenko, E.E.; Torres, W.; Morales, J.R.M., A study of the compositional variation of the essential oil of ylang-ylang (Cananga odorata Hook Fil. et Thomson, forma genuina) during flower development, J. Hi. Res. Chromatogr., 18, 1995, 101-104., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 0.1 min; CAS no: 1331835; Active phase: DB-1; Data type: Normal alkane RI; Authors: Flath, R.A.; Mon, T.R.; Lorenz, G.; Whitten, C.J.; Mackley, J.W., Volatile components of Acacia sp. blossoms, J. Agric. Food Chem., 31, 1983, 1167-1170.) NIST Spectra nist ri
      1413 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35 0C ^ 4 0C/min -> 180 0C ^ 17 0C/min -> 280 0C (10 min); CAS no: 1331835; Active phase: DB-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Santos, H.S.; Santiago, G.M.P.; de Oliveira, J.P.P.; Arriaga, A.M.C.; Marques, D.D.; Lemos, T.L.G., Chemical composition and larvicidal activity against Aedes aegypti of essential oils from Croton zehntneri, Natural Product Communications, 2(12), 2007, 1233-1236.) NIST Spectra nist ri
      1426 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; CAS no: 1331835; Active phase: HP-5; Carrier gas: He; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: David, F.; Scanlan, F.; Sandra, P.; Szelewski, M., Analysis of essential oil compounds using retention time locked methods and retention time databases, 2002.) NIST Spectra nist ri
      2199 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 1331835; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

    • Retention Index (Linear):

      1380 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3.5 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 1331835; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Stashenko, E.E.; Prada, N.Q.; Martinez, J.R., HRGC/FID/NP and HRGC/MSD study of Colombian Ylang-Ylang (Cananga odorata) oils obtained by different extraction techniques, J. Hi. Res. Chromatogr., 19, 1996, 353-358.) NIST Spectra nist ri
      1419 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C=>6C/min=>100C=>4C/min=>280C; CAS no: 1331835; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Isidorov, V.A.; Krajewska, U.; Dubis, E.N.; Jdanova, M.A., Partition coefficients of alkyl aromatic hydrocarbons and esters in a hexane-acetonitrile system, J. Chromatogr. A, 923, 2001, 127-136.) NIST Spectra nist ri
      1426 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 290 C; CAS no: 1331835; Active phase: HP-5; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: David, F.; Scanlan, F.; Sandra, P., Retention time locking in flavor analysis, 2000.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 251.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.9±3.0 kJ/mol
Flash Point: 98.9±15.0 °C
Index of Refraction: 1.500
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.37
ACD/KOC (pH 5.5): 246.02
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.37
ACD/KOC (pH 7.4): 246.02
Polar Surface Area: 36 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 166.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00258  (Modified Grain method)
    MP  (exp database):  84 deg C
    BP  (exp database):  270 deg C
    Subcooled liquid VP: 0.00945 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  782.9
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  474 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.37E-007  atm-m3/mole
   Group Method:   1.23E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.814E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -4.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9678
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8830  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8938  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6930
   Biowin6 (MITI Non-Linear Model):   0.8156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6378
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.26 Pa (0.00945 mm Hg)
  Log Koa (Koawin est  ): 6.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-006 
       Octanol/air (Koa) model:  1.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.6E-005 
       Mackay model           :  0.00019 
       Octanol/air (Koa) model:  8.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5649 E-12 cm3/molecule-sec
      Half-Life =     0.374 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.493 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.18
      Log Koc:  1.979 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.047E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.824  days   
  Kb Half-Life at pH 7:     198.236  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.965 (BCF = 9.217)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      640.4  hours   (26.68 days)
    Half-Life from Model Lake :       7098  hours   (295.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.885           8.99         1000       
   Water     29.8            360          1000       
   Soil      69.2            720          1000       
   Sediment  0.127           3.24e+003    0          
     Persistence Time: 433 hr

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