ChemSpider 2D Image | MFCD00084143 | C8H8D2

MFCD00084143

  • Molecular FormulaC8H8D2
  • Average mass108.177 Da
  • Monoisotopic mass108.090805 Da
  • ChemSpider ID9782614
  • Non-standard isotope - Non-standard isotope


More details:






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

(1,1-2H2)Ethylbenzene [ACD/IUPAC Name]
(1,1-2H2)Éthylbenzène [French] [ACD/IUPAC Name]
(1,1-2H2)Ethylbenzol [German] [ACD/IUPAC Name]
1861-01-4 [RN]
Benzene, ethyl-1,1-d2- [ACD/Index Name]
Ethyl-1,1-d2-benzene
MFCD00084143
"(1,1-²H?)ETHYLBENZENE"
"[(1,1-²H?)ETHYL]BENZENE"
ETHYL-??,??-D2-BENZENE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 136.2±3.0 °C at 760 mmHg
Vapour Pressure: 9.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.6±0.0 kJ/mol
Flash Point: 22.2±0.0 °C
Index of Refraction: 1.497
Molar Refractivity: 35.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 133.36
ACD/KOC (pH 5.5): 1155.34
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 133.36
ACD/KOC (pH 7.4): 1155.34
Polar Surface Area: 0 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 122.3±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) =  3.03
    Log Kow (Exper. database match) =  3.15
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.59  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -94.9 deg C
    BP  (exp database):  136.1 deg C
    VP  (exp database):  9.60E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  228.6
       log Kow used: 3.15 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  169 mg/L (25 deg C)
        Exper. Ref:  SANEMASA,I ET AL. (1982)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  157.63 mg/L
    Wat Sol (Exper. database match) =  169.00
       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 :   7.89E-003  atm-m3/mole
   Group Method:   8.88E-003  atm-m3/mole
   Exper Database: 7.88E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.638E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (exp database)
  Log Kaw used:  -0.492  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.642
      Log Koa (experimental database):  3.740

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8798
   Biowin2 (Non-Linear Model)     :   0.9797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9117  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3821
   Biowin6 (MITI Non-Linear Model):   0.4891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3758
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6963
     BioHC Half-Life (days)     :   4.9689

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.28E+003 Pa (9.6 mm Hg)
  Log Koa (Exp database): 3.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E-009 
       Octanol/air (Koa) model:  1.35E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.47E-008 
       Mackay model           :  1.87E-007 
       Octanol/air (Koa) model:  1.08E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9463 E-12 cm3/molecule-sec
      Half-Life =     1.799 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.36E-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 = 1.726 (BCF = 53.15)
       log Kow used: 3.15 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00788 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.128  hours
    Half-Life from Model Lake :       98.7  hours   (4.113 days)

 Removal In Wastewater Treatment:
    Total removal:              76.37  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     4.32  percent
    Total to Air:               72.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.8            36.1         1000       
   Water     32.7            360          1000       
   Soil      53.8            720          1000       
   Sediment  0.726           3.24e+003    0          
     Persistence Time: 192 hr




                    

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