ChemSpider 2D Image | DH3300000 | C17H22O2

DH3300000

  • Molecular FormulaC17H22O2
  • Average mass258.355 Da
  • Monoisotopic mass258.161987 Da
  • ChemSpider ID29086

More details:

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

1,6-Octadien-3-ol, 3,7-dimethyl-, benzoate [ACD/Index Name]
126-64-7 [RN]
204-796-2 [EINECS]
3,7-Dimethyl-1,6-octadien-3-yl benzoate [ACD/IUPAC Name]
3,7-Dimethyl-1,6-octadien-3-yl-benzoat [German] [ACD/IUPAC Name]
3,7-Dimethylocta-1,6-dien-3-yl benzoate
Benzoate de 3,7-diméthyl-1,6-octadién-3-yle [French] [ACD/IUPAC Name]
Benzoic acid linalool ester
DH3300000
Linalool benzoate
More...

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

2638 [DBID]
2ADP7IT9Y3 [DBID]
UNII:2ADP7IT9Y3 [DBID]
AI3-24279 [DBID]
FEMA No. 2638 [DBID]
NSC 71926 [DBID]
NSC71926 [DBID]
W263818_ALDRICH [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1781 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 180 C; CAS no: 126647; 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
      1780.8 (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: 126647; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 349.2±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 158.7±8.2 °C
Index of Refraction: 1.512
Molar Refractivity: 79.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 7920.56
ACD/KOC (pH 5.5): 21494.12
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 7920.56
ACD/KOC (pH 7.4): 21494.12
Polar Surface Area: 26 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 264.4±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000179  (Modified Grain method)
    Subcooled liquid VP: 0.000453 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):  0.218
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90129 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.791E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -1.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7429
   Biowin2 (Non-Linear Model)     :   0.9706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5783  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5208
   Biowin6 (MITI Non-Linear Model):   0.3880
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0661
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0604 Pa (0.000453 mm Hg)
  Log Koa (Koawin est  ): 7.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97E-005 
       Octanol/air (Koa) model:  1.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00179 
       Mackay model           :  0.00396 
       Octanol/air (Koa) model:  0.000965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.9786 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.088 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.174999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.222 Min
   Fraction sorbed to airborne particulates (phi): 0.00287 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.208E+004
      Log Koc:  4.082 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.440E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.525  years  
  Kb Half-Life at pH 7:      15.247  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.798 (BCF = 6283)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.000344 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.376  hours
    Half-Life from Model Lake :      182.5  hours   (7.605 days)

 Removal In Wastewater Treatment:
    Total removal:              91.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.22  percent
    Total to Air:                0.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0154          0.493        1000       
   Water     4.35            900          1000       
   Soil      45.1            1.8e+003     1000       
   Sediment  50.5            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

Click to predict properties on the Chemicalize site


Advertisement