ChemSpider 2D Image | 1-(2,3-Dimethylphenyl)ethanol | C10H14O

1-(2,3-Dimethylphenyl)ethanol

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID157604

More details:

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

1-(2,3-Dimethylbenzene)-1-ethanol
1-(2,3-Dimethylphenyl)ethanol [ACD/IUPAC Name]
1-(2,3-Dimethylphenyl)ethanol [German] [ACD/IUPAC Name]
1-(2,3-Diméthylphényl)éthanol [French] [ACD/IUPAC Name]
60907-90-6 [RN]
Benzenemethanol, α,2,3-trimethyl- [ACD/Index Name]
1-(2,3-Dimethylbenzene)-1-Ethanol (en)
1-(2,3-dimethylphenyl)ethan-1-ol
1-(2,3-Dimethyl-phenyl)-ethanol
2,3-Dimethyl-α-Methylbenzyl Alcohol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 225.8±8.0 °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: 100.0±8.9 °C
    Index of Refraction: 1.526
    Molar Refractivity: 47.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.30
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 33.65
    ACD/KOC (pH 5.5): 431.19
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 33.65
    ACD/KOC (pH 7.4): 431.19
    Polar Surface Area: 20 Å2
    Polarizability: 18.6±0.5 10-24cm3
    Surface Tension: 35.9±3.0 dyne/cm
    Molar Volume: 153.1±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00421  (Modified Grain method)
    Subcooled liquid VP: 0.00446 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):  1511
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1944.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.507E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -4.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9441
   Biowin2 (Non-Linear Model)     :   0.9588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8775  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6234  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5246
   Biowin6 (MITI Non-Linear Model):   0.6106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1075
 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):  0.595 Pa (0.00446 mm Hg)
  Log Koa (Koawin est  ): 7.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.04E-006 
       Octanol/air (Koa) model:  6.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000182 
       Mackay model           :  0.000403 
       Octanol/air (Koa) model:  0.000531 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1733 E-12 cm3/molecule-sec
      Half-Life =     0.482 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.789 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.57
      Log Koc:  1.830 

 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 = 0.643 (BCF = 4.391)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2040  hours   (84.99 days)
    Half-Life from Model Lake : 2.236E+004  hours   (931.5 days)

 Removal In Wastewater Treatment:
    Total removal:               3.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.905           11.6         1000       
   Water     25.6            360          1000       
   Soil      73.3            720          1000       
   Sediment  0.207           3.24e+003    0          
     Persistence Time: 479 hr

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