ChemSpider 2D Image | Styrene-d8 | C8D8

Styrene-d8

  • Molecular FormulaC8D8
  • Average mass112.198 Da
  • Monoisotopic mass112.112816 Da
  • ChemSpider ID79413

  • Non-standard isotope - Non-standard isotope

More details:

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

(2H3)Vinyl(2H5)benzene [ACD/IUPAC Name]
(2H3)Vinyl(2H5)benzène [French] [ACD/IUPAC Name]
(2H3)Vinyl(2H5)benzol [German] [ACD/IUPAC Name]
19361-62-7 [RN]
27732-42-9 [RN]
6-(Ethenyl-1,2,2-d3)benzene-1,2,3,4,5-d5
Benzene-1,2,3,4,5-d5, 6-(ethenyl-d3)- [ACD/Index Name]
Deuterated styrene
MFCD00044231 [MDL number]
Octadeuterostyrene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

338222_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: 145.2±7.0 °C at 760 mmHg
Vapour Pressure: 6.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.6±0.8 kJ/mol
Flash Point: 31.1±0.0 °C
Index of Refraction: 1.558
Molar Refractivity: 37.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 133.05
ACD/KOC (pH 5.5): 1153.41
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 133.05
ACD/KOC (pH 7.4): 1153.41
Polar Surface Area: 0 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 115.4±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) =  2.89
    Log Kow (Exper. database match) =  2.95
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -31 deg C
    BP  (exp database):  145 deg C
    VP  (exp database):  6.40E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  343.7
       log Kow used: 2.95 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  310 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  160.01 mg/L
    Wat Sol (Exper. database match) =  310.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-003  atm-m3/mole
   Group Method:   2.81E-003  atm-m3/mole
   Exper Database: 2.75E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.014E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (exp database)
  Log Kaw used:  -0.949  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8261
   Biowin2 (Non-Linear Model)     :   0.9654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9910  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7024  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4619
   Biowin6 (MITI Non-Linear Model):   0.5511
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3565
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5958
     BioHC Half-Life (days)     :   3.9429

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  853 Pa (6.4 mm Hg)
  Log Koa (Koawin est  ): 3.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52E-009 
       Octanol/air (Koa) model:  1.95E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.27E-007 
       Mackay model           :  2.81E-007 
       Octanol/air (Koa) model:  1.56E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1332 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.562 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 2.04E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 1.572 (BCF = 37.28)
       log Kow used: 2.95 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00275 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.259  hours
    Half-Life from Model Lake :       99.3  hours   (4.138 days)

 Removal In Wastewater Treatment:
    Total removal:              54.06  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     3.67  percent
    Total to Air:               50.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.38            3.28         1000       
   Water     29.6            360          1000       
   Soil      68.6            720          1000       
   Sediment  0.451           3.24e+003    0          
     Persistence Time: 218 hr

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