ChemSpider 2D Image | 2-aminopropionitrile | C3H6N2

2-aminopropionitrile

  • Molecular FormulaC3H6N2
  • Average mass70.093 Da
  • Monoisotopic mass70.053101 Da
  • ChemSpider ID364609

More details:






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

2134-48-7 [RN]
2-Aminopropanenitrile [ACD/IUPAC Name]
2-Aminopropanenitrile [French] [ACD/IUPAC Name]
2-Aminopropannitril [German] [ACD/IUPAC Name]
2-aminopropionitrile
Propanenitrile, 2-amino- [ACD/Index Name]
Propanenitrile, 2-amino-, (±)-
α-aminopropionitrile
[1075-76-9] [RN]
1075-76-9 [RN]
More...

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

2134-48-7 , 51806-98-5 [DBID]
2134-48-7;51806-98-5 [DBID]
C05714 [DBID]
NSC36196 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 150.0±23.0 °C at 760 mmHg
    Vapour Pressure: 3.9±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 38.7±3.0 kJ/mol
    Flash Point: 44.5±22.6 °C
    Index of Refraction: 1.426
    Molar Refractivity: 19.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.02
    ACD/LogD (pH 5.5): -1.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.90
    ACD/LogD (pH 7.4): -0.70
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.81
    Polar Surface Area: 50 Å2
    Polarizability: 7.7±0.5 10-24cm3
    Surface Tension: 37.0±3.0 dyne/cm
    Molar Volume: 75.5±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) =  -0.70
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  144.05  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -22.94  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.28  (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: -0.70 (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:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.869E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.70  (KowWin est)
      Log Kaw used:  -6.768  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.068
          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)    :   0.5583
       Biowin6 (MITI Non-Linear Model):   0.5917
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7680
     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):  645 Pa (4.84 mm Hg)
      Log Koa (Koawin est  ): 6.068
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.65E-009 
           Octanol/air (Koa) model:  2.87E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.68E-007 
           Mackay model           :  3.72E-007 
           Octanol/air (Koa) model:  2.3E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   3.5953 E-12 cm3/molecule-sec
          Half-Life =     2.975 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    35.700 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 2.7E-007 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9.64
          Log Koc:  0.984 
    
     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: -0.70 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.175E+005  hours   (4898 days)
        Half-Life from Model Lake : 1.282E+006  hours   (5.343E+004 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       0.0967          71.4         1000       
       Water     39.1            360          1000       
       Soil      60.8            720          1000       
       Sediment  0.0716          3.24e+003    0          
         Persistence Time: 573 hr
    
    
    
    
                        

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