ChemSpider 2D Image | MFCD00084186 | C7H3D5

MFCD00084186

  • Molecular FormulaC7H3D5
  • Average mass97.169 Da
  • Monoisotopic mass97.093987 Da
  • ChemSpider ID9990478

  • Non-standard isotope - Non-standard isotope

More details:

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

1603-99-2 [RN]
Benzene-1,2,3,4,5-d5, 6-methyl- [ACD/Index Name]
Methyl(2H5)benzene [ACD/IUPAC Name]
Méthyl(2H5)benzène [French] [ACD/IUPAC Name]
Methyl(2H5)benzol [German] [ACD/IUPAC Name]
Methylbenzene-d5
MFCD00084186
Toluene-2,3,4,5,6-d5
1,2,3,4,5-pentadeuterio-6-methylbenzene
Methylbenzene, Toluol
More...

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

486213_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 110.6±3.0 °C at 760 mmHg
Vapour Pressure: 27.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.5±0.8 kJ/mol
Flash Point: 4.4±0.0 °C
Index of Refraction: 1.500
Molar Refractivity: 31.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.48
ACD/KOC (pH 5.5): 624.65
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.48
ACD/KOC (pH 7.4): 624.65
Polar Surface Area: 0 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 105.7±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) =  2.54
    Log Kow (Exper. database match) =  2.73
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  125.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -59.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  23.7  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -94.9 deg C
    BP  (exp database):  110.6 deg C
    VP  (exp database):  2.84E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  573.1
       log Kow used: 2.73 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  526 mg/L (25 deg C)
        Exper. Ref:  SANEMASA,I ET AL. (1982)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  471.12 mg/L
    Wat Sol (Exper. database match) =  526.00
       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 :   5.95E-003  atm-m3/mole
   Group Method:   5.73E-003  atm-m3/mole
   Exper Database: 6.64E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.014E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (exp database)
  Log Kaw used:  -0.566  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.296
      Log Koa (experimental database):  3.310

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8864
   Biowin2 (Non-Linear Model)     :   0.9833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9427  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5206
   Biowin6 (MITI Non-Linear Model):   0.6843
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2053
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6526
     BioHC Half-Life (days)     :   4.4937

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.79E+003 Pa (28.4 mm Hg)
  Log Koa (Exp database): 3.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92E-010 
       Octanol/air (Koa) model:  5.01E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.86E-008 
       Mackay model           :  6.34E-008 
       Octanol/air (Koa) model:  4.01E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2263 E-12 cm3/molecule-sec
      Half-Life =     2.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.559 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.6E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  268
      Log Koc:  2.428 

 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 = 1.402 (BCF = 25.24)
       log Kow used: 2.73 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00664 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.064  hours
    Half-Life from Model Lake :       92.1  hours   (3.837 days)

 Removal In Wastewater Treatment:
    Total removal:              72.77  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     2.15  percent
    Total to Air:               70.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       19.4            43           1000       
   Water     42              360          1000       
   Soil      38.2            720          1000       
   Sediment  0.43            3.24e+003    0          
     Persistence Time: 150 hr

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