ChemSpider 2D Image | 2-Isopropoxyphenol | C9H12O2

2-Isopropoxyphenol

  • Molecular FormulaC9H12O2
  • Average mass152.190 Da
  • Monoisotopic mass152.083725 Da
  • ChemSpider ID19709

More details:

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

1937063 [Beilstein]
2-(1-Methylethoxy)phenol
225-379-1 [EINECS]
2-Isopropoxyphenol [ACD/IUPAC Name]
2-Isopropoxyphenol [German] [ACD/IUPAC Name]
2-Isopropoxyphénol [French] [ACD/IUPAC Name]
4812-20-8 [RN]
Phenol, 2-(1-methylethoxy)- [ACD/Index Name]
QR BOY1&1 [WLN]
[4812-20-8] [RN]
More...

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

X51P4UE6X7 [DBID]
225398_ALDRICH [DBID]
Caswell No. 508A [DBID]
EPA Pesticide Chemical Code 205400 [DBID]
MFCD00002184 [DBID] [MDL number]
UNII:X51P4UE6X7 [DBID]
ZINC02504349 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      23-26-37 Alfa Aesar L07360
      36/37/38 Alfa Aesar L07360
      H315-H319-H335 Alfa Aesar L07360
      IRRITANT Alfa Aesar L07360
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L07360
      Warning Alfa Aesar L07360
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L07360
  • Gas Chromatography

    • Retention Index (Kovats):

      1225 (estimated with error: 89) NIST Spectra mainlib_340614, replib_278677, replib_239607

    • Retention Index (Normal Alkane):

      1163.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 4812208; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure -- property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) 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: 219.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 87.8±0.0 °C
Index of Refraction: 1.518
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.93
ACD/KOC (pH 5.5): 252.42
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.89
ACD/KOC (pH 7.4): 251.78
Polar Surface Area: 29 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 145.3±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) =  2.25
    Log Kow (Exper. database match) =  2.09
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0148  (Modified Grain method)
    BP  (exp database):  100-102 @ 11 mm Hg deg C
    Subcooled liquid VP: 0.0221 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):  1218
       log Kow used: 2.09 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4931.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-008  atm-m3/mole
   Group Method:   1.69E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.433E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (exp database)
  Log Kaw used:  -5.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9228
   Biowin2 (Non-Linear Model)     :   0.9821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8611  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7450  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5018
   Biowin6 (MITI Non-Linear Model):   0.5897
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3881
 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):  2.95 Pa (0.0221 mm Hg)
  Log Koa (Koawin est  ): 7.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-006 
       Octanol/air (Koa) model:  1.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.68E-005 
       Mackay model           :  8.14E-005 
       Octanol/air (Koa) model:  0.00101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.1369 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.91E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  555.2
      Log Koc:  2.744 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.909 (BCF = 8.115)
       log Kow used: 2.09 (expkow database)

 Volatilization from Water:
    Henry LC:  1.69E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      428.6  hours   (17.86 days)
    Half-Life from Model Lake :       4780  hours   (199.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.43  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.664           6.24         1000       
   Water     30.8            360          1000       
   Soil      68.5            720          1000       
   Sediment  0.12            3.24e+003    0          
     Persistence Time: 423 hr

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