ChemSpider 2D Image | 2-(2-Methylphenyl)ethanol | C9H12O

2-(2-Methylphenyl)ethanol

  • Molecular FormulaC9H12O
  • Average mass136.191 Da
  • Monoisotopic mass136.088821 Da
  • ChemSpider ID79628

More details:

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

19819-98-8 [RN]
2-(2-Methylphenyl)ethanol [ACD/IUPAC Name]
2-(2-Methylphenyl)ethanol [German] [ACD/IUPAC Name]
2-(2-Méthylphényl)éthanol [French] [ACD/IUPAC Name]
243-349-6 [EINECS]
2-Methylphenethyl alcohol
Benzeneethanol, 2-methyl- [ACD/Index Name]
o-Methylphenethyl alcohol
Phenethyl alcohol, o-methyl-
"BENZENEETHANOL, 2-METHYL-"|2-(2-METHYLPHENYL)ETHAN-1-OL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00044241 [DBID]
VX8700JGJP [DBID]
188123_ALDRICH [DBID]
AI3-07014 [DBID]
NCIOpen2_003816 [DBID]
NSC 409882 [DBID]
NSC409882 [DBID]
UNII:VX8700JGJP [DBID]
ZINC01602329 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 243.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.8±3.0 kJ/mol
Flash Point: 108.3±3.5 °C
Index of Refraction: 1.532
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.27
ACD/KOC (pH 5.5): 233.29
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.27
ACD/KOC (pH 7.4): 233.29
Polar Surface Area: 20 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 136.0±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00494  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  2 deg C
    BP  (exp database):  243.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4399
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3526.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-007  atm-m3/mole
   Group Method:   1.09E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.013E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -4.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9508
   Biowin2 (Non-Linear Model)     :   0.9660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9085  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6436  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5362
   Biowin6 (MITI Non-Linear Model):   0.6661
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1196
 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):  0.631 Pa (0.00473 mm Hg)
  Log Koa (Koawin est  ): 6.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.76E-006 
       Octanol/air (Koa) model:  2.43E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000172 
       Mackay model           :  0.00038 
       Octanol/air (Koa) model:  0.000194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6472 E-12 cm3/molecule-sec
      Half-Life =     0.918 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.020 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.76
      Log Koc:  1.679 

 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 = 0.278 (BCF = 1.895)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6270  hours   (261.2 days)
    Half-Life from Model Lake :  6.85E+004  hours   (2854 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.972           22           1000       
   Water     26.2            360          1000       
   Soil      72.8            720          1000       
   Sediment  0.105           3.24e+003    0          
     Persistence Time: 535 hr

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