ChemSpider 2D Image | Z2CN | C3H6N2


  • Molecular FormulaC3H6N2
  • Average mass70.093 Da
  • Monoisotopic mass70.053101 Da
  • ChemSpider ID21241485

More details:

Featured data source

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

151-18-8 [RN]
3-Aminopropanenitrile [ACD/IUPAC Name]
3-Aminopropanenitrile [French] [ACD/IUPAC Name]
3-Aminopropannitril [German] [ACD/IUPAC Name]
3-Aminopropionitrile Fumarate
Propanenitrile, 3-amino- [ACD/Index Name]
(C11-C13)Branched alkyl aminoethylenenitrile

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

BRN 1698848 [DBID]
C05670 [DBID]
HSDB 2897 [DBID]
Lopac-A-3134 [DBID]
NCGC00015048-01 [DBID]
NSC 40641 [DBID]
NSC40641 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 186.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 66.5±19.8 °C
Index of Refraction: 1.430
Molar Refractivity: 19.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.02
ACD/LogD (pH 5.5): -2.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.51
Polar Surface Area: 50 Å2
Polarizability: 7.7±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 75.1±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) =  -1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0182  (Modified Grain method)
    MP  (exp database):  177 dec deg C
    BP  (exp database):  185 deg C
    VP  (exp database):  8.60E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 27.4 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.13 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-009  atm-m3/mole
   Group Method:   7.73E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.678E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.13  (KowWin est)
  Log Kaw used:  -6.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1750
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9863  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7247  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7074
   Biowin6 (MITI Non-Linear Model):   0.7876
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0654
 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):  3.65E+003 Pa (27.4 mm Hg)
  Log Koa (Koawin est  ): 5.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E-010 
       Octanol/air (Koa) model:  1.07E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.97E-008 
       Mackay model           :  6.57E-008 
       Octanol/air (Koa) model:  8.53E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2606 E-12 cm3/molecule-sec
      Half-Life =     8.485 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   101.816 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.77E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.5
      Log Koc:  1.061 

 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: -1.13 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.341E+005  hours   (2.642E+004 days)
    Half-Life from Model Lake : 6.918E+006  hours   (2.882E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0182          204          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 578 hr


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