ChemSpider 2D Image | MFCD01074030 | C3H2DN

MFCD01074030

  • Molecular FormulaC3H2DN
  • Average mass54.069 Da
  • Monoisotopic mass54.032825 Da
  • ChemSpider ID21170365

  • Non-standard isotope - Non-standard isotope

More details:

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

(2-2H)-2-Propenenitrile [ACD/IUPAC Name]
(2-2H)-2-Propènenitrile [French] [ACD/IUPAC Name]
(2-2H)-2-Propennitril [German] [ACD/IUPAC Name]
(2-2H)Prop-2-enenitrile
2-Propenenitrile-2-d [ACD/Index Name]
4635-82-9 [RN]
Acrylonitrile-2-d
MFCD01074030
2-Deuterioprop-2-enenitrile
Acrylonitrile-2-d1
More...

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

491756_ALDRICH [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 77.3±0.0 °C at 760 mmHg
Vapour Pressure: 97.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.8±3.0 kJ/mol
Flash Point: 0.0±0.0 °C
Index of Refraction: 1.385
Molar Refractivity: 15.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.19
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.32
ACD/KOC (pH 5.5): 42.56
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.32
ACD/KOC (pH 7.4): 42.56
Polar Surface Area: 24 Å2
Polarizability: 6.2±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 66.5±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) =  0.21
    Log Kow (Exper. database match) =  0.25
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  94.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -72.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  97.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -83.5 deg C
    BP  (exp database):  77.3 deg C
    VP  (exp database):  1.09E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.529e+004
       log Kow used: 0.25 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.45e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86474 mg/L
    Wat Sol (Exper. database match) =  74500.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-004  atm-m3/mole
   Group Method:   1.38E-004  atm-m3/mole
   Exper Database: 1.38E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.503E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (exp database)
  Log Kaw used:  -2.249  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0293
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9995  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6445
   Biowin6 (MITI Non-Linear Model):   0.7881
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6155
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.45E+004 Pa (109 mm Hg)
  Log Koa (Koawin est  ): 2.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-010 
       Octanol/air (Koa) model:  7.74E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-009 
       Mackay model           :  1.65E-008 
       Octanol/air (Koa) model:  6.2E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2080 E-12 cm3/molecule-sec
      Half-Life =     2.542 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.502 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec
      Half-Life =   130.971 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.2E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.3
      Log Koc:  0.919 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.25 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000138 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      3.834  hours
    Half-Life from Model Lake :      102.9  hours   (4.288 days)

 Removal In Wastewater Treatment:
    Total removal:               8.21  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.66  percent
    Total to Air:                6.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.3            61.4         1000       
   Water     47.5            360          1000       
   Soil      40.1            720          1000       
   Sediment  0.0884          3.24e+003    0          
     Persistence Time: 227 hr

Click to predict properties on the Chemicalize site


Advertisement