ChemSpider 2D Image | 2-Propanimine | C3H7N

2-Propanimine

  • Molecular FormulaC3H7N
  • Average mass57.094 Da
  • Monoisotopic mass57.057850 Da
  • ChemSpider ID125534

More details:

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

2-Propanimin [German] [ACD/IUPAC Name]
2-Propanimine [ACD/Index Name] [ACD/IUPAC Name]
2-Propanimine [French] [ACD/IUPAC Name]
38697-07-3 [RN]
Propan-2-imine
acetone imine

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

Density: 0.8±0.1 g/cm3
Boiling Point: 100.8±9.0 °C at 760 mmHg
Vapour Pressure: 41.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.6±3.0 kJ/mol
Flash Point: 14.7±18.7 °C
Index of Refraction: 1.394
Molar Refractivity: 17.9±0.5 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.79
ACD/LogD (pH 5.5): -1.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 24 Å2
Polarizability: 7.1±0.5 10-24cm3
Surface Tension: 22.2±7.0 dyne/cm
Molar Volume: 74.8±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) =  -0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  71.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -76.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  123  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.083e+005
       log Kow used: -0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2049.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.263E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.56  (KowWin est)
  Log Kaw used:  -0.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7204
   Biowin2 (Non-Linear Model)     :   0.9001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0730  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7654  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5431
   Biowin6 (MITI Non-Linear Model):   0.7143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  1.6E+004 Pa (120 mm Hg)
  Log Koa (Koawin est  ): 0.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E-010 
       Octanol/air (Koa) model:  4.26E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-009 
       Mackay model           :  1.5E-008 
       Octanol/air (Koa) model:  3.4E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3346 E-12 cm3/molecule-sec
      Half-Life =    31.970 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.09E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.04
      Log Koc:  1.545 

 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: -0.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.00389 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.8848  hours   (53.09 min)
    Half-Life from Model Lake :      73.01  hours   (3.042 days)

 Removal In Wastewater Treatment:
    Total removal:              61.06  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     0.84  percent
    Total to Air:               60.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       50.8            767          1000       
   Water     44.4            360          1000       
   Soil      4.68            720          1000       
   Sediment  0.0815          3.24e+003    0          
     Persistence Time: 145 hr

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