ChemSpider 2D Image | 2-(2,3,4,5,6-pentadeuteriophenyl)ethenimine | C8H2D5N

2-(2,3,4,5,6-pentadeuteriophenyl)ethenimine

  • Molecular FormulaC8H2D5N
  • Average mass122.179 Da
  • Monoisotopic mass122.089233 Da
  • ChemSpider ID13102199

  • Non-standard isotope - Non-standard isotope

More details:

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

2-(2H5)Phenylethenimin [German] [ACD/IUPAC Name]
2-(2H5)Phényléthénimine [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 209.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.7±3.0 kJ/mol
Flash Point: 80.4±25.4 °C
Index of Refraction: 1.512
Molar Refractivity: 38.8±0.5 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.77
ACD/KOC (pH 5.5): 336.18
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.77
ACD/KOC (pH 7.4): 336.18
Polar Surface Area: 24 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 35.5±7.0 dyne/cm
Molar Volume: 129.3±7.0 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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.149  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  452.4
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  234.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.077E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8199
   Biowin2 (Non-Linear Model)     :   0.9587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9623  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6836  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4109
   Biowin6 (MITI Non-Linear Model):   0.4435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5036
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  18.4 Pa (0.138 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-007 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.89E-006 
       Mackay model           :  1.3E-005 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.7332 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.446 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): 9.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  401.8
      Log Koc:  2.604 

 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 = 1.425 (BCF = 26.58)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      13.59  hours
    Half-Life from Model Lake :        239  hours   (9.957 days)

 Removal In Wastewater Treatment:
    Total removal:               6.61  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.92  percent
    Total to Air:                2.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.305           2.37         1000       
   Water     24.4            360          1000       
   Soil      75              720          1000       
   Sediment  0.264           3.24e+003    0          
     Persistence Time: 424 hr

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