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ChemSpider 2D Image | 1,3-Dimethyl(2-~2~H)benzene | C8H9D


  • Molecular FormulaC8H9D
  • Average mass107.171 Da
  • Monoisotopic mass107.084526 Da
  • ChemSpider ID10429982
  • Non-standard isotope - Non-standard isotope

More details:

Date of deprecation: 11:17, Feb 21, 2014
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.0 g/cm3
Boiling Point: 140.6±0.0 °C at 760 mmHg
Vapour Pressure: 7.6±0.0 mmHg at 25°C
Enthalpy of Vaporization: 35.7±0.0 kJ/mol
Flash Point: 25.0±0.0 °C
Index of Refraction: 1.500
Molar Refractivity: 35.9±0.0 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 142.96
ACD/KOC (pH 5.5): 1214.26
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 142.96
ACD/KOC (pH 7.4): 1214.26
Polar Surface Area: 0 Å2
Polarizability: 14.2±0.0 10-24cm3
Surface Tension: 28.8±0.0 dyne/cm
Molar Volume: 122.0±0.0 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) =  3.09
    Log Kow (Exper. database match) =  3.20
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -47.8 deg C
    BP  (exp database):  139.1 deg C
    VP  (exp database):  8.29E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  207.2
       log Kow used: 3.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  161 mg/L (25 deg C)
        Exper. Ref:  SANEMASA,I ET AL. (1982)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  161.92 mg/L
    Wat Sol (Exper. database match) =  161.00
       Exper. Ref:  SANEMASA,I ET AL. (1982)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-003  atm-m3/mole
   Group Method:   6.14E-003  atm-m3/mole
   Exper Database: 7.18E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.463E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (exp database)
  Log Kaw used:  -0.532  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.732
      Log Koa (experimental database):  3.780

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8063
   Biowin2 (Non-Linear Model)     :   0.9343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8149  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5575  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5121
   Biowin6 (MITI Non-Linear Model):   0.6355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2892
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6475
     BioHC Half-Life (days)     :   4.4415

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.11E+003 Pa (8.29 mm Hg)
  Log Koa (Exp database): 3.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-009 
       Octanol/air (Koa) model:  1.48E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.8E-008 
       Mackay model           :  2.17E-007 
       Octanol/air (Koa) model:  1.18E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5606 E-12 cm3/molecule-sec
      Half-Life =     0.789 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.465 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.58E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434
      Log Koc:  2.638 

 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 = 1.764 (BCF = 58.08)
       log Kow used: 3.20 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00718 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.135  hours
    Half-Life from Model Lake :      98.79  hours   (4.116 days)

 Removal In Wastewater Treatment:
    Total removal:              74.82  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     4.82  percent
    Total to Air:               69.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.96            10.9         1000       
   Water     32.6            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.798           3.24e+003    0          
     Persistence Time: 192 hr


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