ChemSpider 2D Image | 3-Amino-2-butenenitrile | C4H6N2

3-Amino-2-butenenitrile

  • Molecular FormulaC4H6N2
  • Average mass82.104 Da
  • Monoisotopic mass82.053101 Da
  • ChemSpider ID63865

More details:






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

2-Butenenitrile, 3-amino- [ACD/Index Name]
3-Amino-2-butenenitrile [ACD/IUPAC Name]
3-Amino-2-butènenitrile [French] [ACD/IUPAC Name]
3-Amino-2-butennitril [German] [ACD/IUPAC Name]
1118-61-2 [RN]
3-Amino-2-Butenonitrile
3-Amino-but-2-enenitrile
3-Aminocrotonitrile

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

NSC102759 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 276.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 120.9±19.8 °C
Index of Refraction: 1.475
Molar Refractivity: 23.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.00
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.33
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.98
Polar Surface Area: 50 Å2
Polarizability: 9.5±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 85.0±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) =  -0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.995  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.075E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.79  (KowWin est)
  Log Kaw used:  -5.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1693
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9598  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7074  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5794
   Biowin6 (MITI Non-Linear Model):   0.5381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8603
 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):  121 Pa (0.904 mm Hg)
  Log Koa (Koawin est  ): 4.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E-008 
       Octanol/air (Koa) model:  2.1E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.99E-007 
       Mackay model           :  1.99E-006 
       Octanol/air (Koa) model:  1.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4784 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.354 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec
      Half-Life =    20.149 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.45E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.78
      Log Koc:  1.250 

 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: -0.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.146E+004  hours   (477.5 days)
    Half-Life from Model Lake : 1.251E+005  hours   (5212 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.557           8.55         1000       
   Water     43.3            360          1000       
   Soil      56              720          1000       
   Sediment  0.0794          3.24e+003    0          
     Persistence Time: 432 hr




                    

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