ChemSpider 2D Image | 1-Methyl-4-[(2-~2~H)-2-propanyl](~2~H_4_)benzene | C10H9D5

1-Methyl-4-[(2-2H)-2-propanyl](2H4)benzene

  • Molecular FormulaC10H9D5
  • Average mass139.249 Da
  • Monoisotopic mass139.140930 Da
  • ChemSpider ID9041692
  • Non-standard isotope - Non-standard isotope


More details:






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

1-Methyl-4-[(2-2H)-2-propanyl](2H4)benzene [ACD/IUPAC Name]
1-Méthyl-4-[(2-2H)-2-propanyl](2H4)benzène [French] [ACD/IUPAC Name]
1-Methyl-4-[(2-2H)-2-propanyl](2H4)benzol [German] [ACD/IUPAC Name]
Benzene-1,2,4,5-d4, 3-methyl-6-(1-methylethyl-1-d)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 173.9±10.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.3±0.8 kJ/mol
Flash Point: 47.2±0.0 °C
Index of Refraction: 1.493
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 810.27
ACD/KOC (pH 5.5): 4203.38
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 810.27
ACD/KOC (pH 7.4): 4203.38
Polar Surface Area: 0 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 155.8±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) =  4.00
    Log Kow (Exper. database match) =  4.10
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  4.10
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -68 deg C
    BP  (exp database):  176.5 deg C
    VP  (exp database):  1.64E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  27.88
       log Kow used: 4.10 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  23.4 mg/L (25 deg C)
        Exper. Ref:  BANERJEE,S ET AL (1980)
     Water Sol (Exper. database match) =  23.4 mg/L (25 deg C)
        Exper. Ref:  SUNTIO,LR ET AL. (1988A)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.93 mg/L
    Wat Sol (Exper. database match) =  23.40
       Exper. Ref:  BANERJEE,S ET AL (1980)
    Wat Sol (Exper. database match) =  23.40
       Exper. Ref:  SUNTIO,LR ET AL. (1988A)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-002  atm-m3/mole
   Group Method:   1.31E-002  atm-m3/mole
   Exper Database: 1.10E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.221E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (exp database)
  Log Kaw used:  -0.295  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7930
   Biowin2 (Non-Linear Model)     :   0.9052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7529  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3782
   Biowin6 (MITI Non-Linear Model):   0.4353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1579
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0220
     BioHC Half-Life (days)     :  10.5190

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  219 Pa (1.64 mm Hg)
  Log Koa (Koawin est  ): 4.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-008 
       Octanol/air (Koa) model:  6.1E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.96E-007 
       Mackay model           :  1.1E-006 
       Octanol/air (Koa) model:  4.88E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5360 E-12 cm3/molecule-sec
      Half-Life =     1.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.036 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.97E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1324
      Log Koc:  3.122 

 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 = 2.457 (BCF = 286.4)
       log Kow used: 4.10 (expkow database)

 Volatilization from Water:
    Henry LC:  0.011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.244  hours
    Half-Life from Model Lake :      110.7  hours   (4.613 days)

 Removal In Wastewater Treatment:
    Total removal:              84.87  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    23.37  percent
    Total to Air:               61.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.38            17           1000       
   Water     18.5            360          1000       
   Soil      75.2            720          1000       
   Sediment  2.93            3.24e+003    0          
     Persistence Time: 335 hr




                    

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