ChemSpider 2D Image | (1-~2~H_1_)-2-Propen-1-ylbenzene | C9H9D

(1-2H1)-2-Propen-1-ylbenzene

  • Molecular FormulaC9H9D
  • Average mass119.182 Da
  • Monoisotopic mass119.084526 Da
  • ChemSpider ID9415501

  • Non-standard isotope - Non-standard isotope

More details:

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

(1-2H1)-2-Propen-1-ylbenzene [ACD/IUPAC Name]
(1-2H1)-2-Propén-1-ylbenzène [French] [ACD/IUPAC Name]
(1-2H1)-2-Propen-1-ylbenzol [German] [ACD/IUPAC Name]
Benzene, 2-propen-1-yl-1-d- [ACD/Index Name]
63523-01-3 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 157.3±10.0 °C at 760 mmHg
Vapour Pressure: 3.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.8±0.8 kJ/mol
Flash Point: 33.3±0.0 °C
Index of Refraction: 1.512
Molar Refractivity: 40.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 153.59
ACD/KOC (pH 5.5): 1278.21
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 153.59
ACD/KOC (pH 7.4): 1278.21
Polar Surface Area: 0 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 133.9±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) =  3.39
    Log Kow (Exper. database match) =  3.23
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  168.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -36.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -40 deg C
    BP  (exp database):  156 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  177.7
       log Kow used: 3.23 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.721 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.81E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.651E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (exp database)
  Log Kaw used:  -0.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8740
   Biowin2 (Non-Linear Model)     :   0.9760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8852  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3645
   Biowin6 (MITI Non-Linear Model):   0.4196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2348
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7732
     BioHC Half-Life (days)     :   5.9323

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  368 Pa (2.76 mm Hg)
  Log Koa (Koawin est  ): 3.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E-009 
       Octanol/air (Koa) model:  1.31E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.94E-007 
       Mackay model           :  6.52E-007 
       Octanol/air (Koa) model:  1.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.0791 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.001 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 4.73E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  955
      Log Koc:  2.980 

 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 = 1.787 (BCF = 61.25)
       log Kow used: 3.23 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00781 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.191  hours
    Half-Life from Model Lake :      104.1  hours   (4.339 days)

 Removal In Wastewater Treatment:
    Total removal:              76.36  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     5.03  percent
    Total to Air:               71.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.97            5.93         1000       
   Water     33.5            360          1000       
   Soil      62.7            720          1000       
   Sediment  0.868           3.24e+003    0          
     Persistence Time: 187 hr

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