ChemSpider 2D Image | (1,1-~2~H_2_)-1-Propen-2-ylbenzene | C9H8D2

(1,1-2H2)-1-Propen-2-ylbenzene

  • Molecular FormulaC9H8D2
  • Average mass120.188 Da
  • Monoisotopic mass120.090805 Da
  • ChemSpider ID9979404
  • Non-standard isotope - Non-standard isotope


More details:






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

(1,1-2H2)-1-Propen-2-ylbenzene [ACD/IUPAC Name]
(1,1-2H2)-1-Propén-2-ylbenzène [French] [ACD/IUPAC Name]
(1,1-2H2)-1-Propen-2-ylbenzol [German] [ACD/IUPAC Name]
Benzene, (1-methylethenyl-2,2-d2)- [ACD/Index Name]
37158-21-7 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 162.5±7.0 °C at 760 mmHg
Vapour Pressure: 2.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.3±0.8 kJ/mol
Flash Point: 45.6±0.0 °C
Index of Refraction: 1.510
Molar Refractivity: 40.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 225.46
ACD/KOC (pH 5.5): 1682.42
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 225.46
ACD/KOC (pH 7.4): 1682.42
Polar Surface Area: 0 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 135.2±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) =  3.44
    Log Kow (Exper. database match) =  3.48
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  162.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -23.2 deg C
    BP  (exp database):  165.4 deg C
    VP  (exp database):  1.50E+00 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  108.7
       log Kow used: 3.48 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  116 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  89 mg/L (25 deg C)
        Exper. Ref:  LEWIS,PJ ET AL. (1978)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.644 mg/L
    Wat Sol (Exper. database match) =  116.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  89.00
       Exper. Ref:  LEWIS,PJ ET AL. (1978)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-003  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.55E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.790E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (exp database)
  Log Kaw used:  -0.493  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8194
   Biowin2 (Non-Linear Model)     :   0.9581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9600  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6821  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4144
   Biowin6 (MITI Non-Linear Model):   0.4480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3505
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5056
     BioHC Half-Life (days)     :   3.2031

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  200 Pa (1.5 mm Hg)
  Log Koa (Koawin est  ): 3.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-008 
       Octanol/air (Koa) model:  2.31E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.42E-007 
       Mackay model           :  1.2E-006 
       Octanol/air (Koa) model:  1.85E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.3692 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.405 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 8.71E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  817.2
      Log Koc:  2.912 

 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 = 1.980 (BCF = 95.41)
       log Kow used: 3.48 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00255 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.359  hours
    Half-Life from Model Lake :        106  hours   (4.416 days)

 Removal In Wastewater Treatment:
    Total removal:              54.98  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     9.56  percent
    Total to Air:               45.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.358           1.43         1000       
   Water     20.1            360          1000       
   Soil      78.7            720          1000       
   Sediment  0.854           3.24e+003    0          
     Persistence Time: 321 hr




                    

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