ChemSpider 2D Image | 1-Methyl-4-(~2~H_3_)methylbenzene | C8H7D3

1-Methyl-4-(2H3)methylbenzene

  • Molecular FormulaC8H7D3
  • Average mass109.184 Da
  • Monoisotopic mass109.097084 Da
  • ChemSpider ID8233016
  • Non-standard isotope - Non-standard isotope


More details:






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

1-Methyl-4-(2H3)methylbenzene [ACD/IUPAC Name]
1-Méthyl-4-(2H3)méthylbenzène [French] [ACD/IUPAC Name]
1-Methyl-4-(2H3)methylbenzol [German] [ACD/IUPAC Name]
Benzene, 1-methyl-4-(methyl-d3)- [ACD/Index Name]
26204-18-2 [RN]
Benzene,1-methyl-4-(methyl-d3)-
dimethylbenzene-D6
p-Xylene-α,α,α-d3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 139.6±10.0 °C at 760 mmHg
Vapour Pressure: 7.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.7±0.0 kJ/mol
Flash Point: 27.2±0.0 °C
Index of Refraction: 1.500
Molar Refractivity: 35.9±0.3 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): 3.25
ACD/BCF (pH 5.5): 173.90
ACD/KOC (pH 5.5): 1397.04
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 173.90
ACD/KOC (pH 7.4): 1397.04
Polar Surface Area: 0 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 122.0±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) =  3.09
    Log Kow (Exper. database match) =  3.15
       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):  6.87  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  13.2 deg C
    BP  (exp database):  138.3 deg C
    VP  (exp database):  8.84E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  228.6
       log Kow used: 3.15 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  162 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) =  162.00
       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: 6.90E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.198E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (exp database)
  Log Kaw used:  -0.550  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.700
      Log Koa (experimental database):  3.790

 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):  1.18E+003 Pa (8.84 mm Hg)
  Log Koa (Exp database): 3.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E-009 
       Octanol/air (Koa) model:  1.51E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.19E-008 
       Mackay model           :  2.04E-007 
       Octanol/air (Koa) model:  1.21E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5119 E-12 cm3/molecule-sec
      Half-Life =     1.643 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.48E-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 = 1.726 (BCF = 53.15)
       log Kow used: 3.15 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0069 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.139  hours
    Half-Life from Model Lake :      98.82  hours   (4.118 days)

 Removal In Wastewater Treatment:
    Total removal:              74.00  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     4.41  percent
    Total to Air:               69.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.6             18           1000       
   Water     32.8            360          1000       
   Soil      58.9            720          1000       
   Sediment  0.728           3.24e+003    0          
     Persistence Time: 192 hr




                    

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