ChemSpider 2D Image | ethanol, 2-methoxyphenyl- | C9H12O2

ethanol, 2-methoxyphenyl-

  • Molecular FormulaC9H12O2
  • Average mass152.190 Da
  • Monoisotopic mass152.083725 Da
  • ChemSpider ID102590

More details:

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

1-(2-Methoxyphenyl)ethanol [ACD/IUPAC Name]
1-(2-Methoxyphenyl)ethanol [German] [ACD/IUPAC Name]
1-(2-Méthoxyphényl)éthanol [French] [ACD/IUPAC Name]
1-(O-Methoxyphenyl)ethanol
13513-82-1 [RN]
236-850-6 [EINECS]
Benzenemethanol, 2-methoxy-α-methyl- [ACD/Index Name]
ethanol, 2-methoxyphenyl-
O-Methoxy-α-methylbenzyl alcohol
(1S)-1-(2-Methoxyphenyl)ethanol [ACD/IUPAC Name]
More...

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

MFCD00004512 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 236.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 110.8±16.9 °C
Index of Refraction: 1.521
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: 1.30
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.27
ACD/KOC (pH 5.5): 143.99
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.27
ACD/KOC (pH 7.4): 143.99
Polar Surface Area: 29 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 144.5±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -85.1 deg C
    BP  (exp database):  125 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.087e+004
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10417 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.856E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -6.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9657
   Biowin2 (Non-Linear Model)     :   0.9854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9647  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8347  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6397
   Biowin6 (MITI Non-Linear Model):   0.7757
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6391
 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):  652 Pa (4.89 mm Hg)
  Log Koa (Koawin est  ): 7.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.6E-009 
       Octanol/air (Koa) model:  1.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.66E-007 
       Mackay model           :  3.68E-007 
       Octanol/air (Koa) model:  0.00104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8042 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.797 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.67E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.96
      Log Koc:  1.254 

 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 = -0.138 (BCF = 0.7277)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.224E+004  hours   (1760 days)
    Half-Life from Model Lake : 4.609E+005  hours   (1.92E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.25            7.59         1000       
   Water     30.8            360          1000       
   Soil      68.9            720          1000       
   Sediment  0.0761          3.24e+003    0          
     Persistence Time: 550 hr

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