ChemSpider 2D Image | 1-Propen-1-imine | C3H5N

1-Propen-1-imine

  • Molecular FormulaC3H5N
  • Average mass55.078 Da
  • Monoisotopic mass55.042198 Da
  • ChemSpider ID10792492

More details:

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

1-Propen-1-imin [German] [ACD/IUPAC Name]
1-Propen-1-imine [ACD/IUPAC Name]
1-Propén-1-imine [French] [ACD/IUPAC Name]
1-Propene, 1-imino- [ACD/Index Name]
2-Methylethylenimine
Aziridine, 2-methyl- [ACD/Index Name]
Prop-1-en-1-imine
200-878-7 [EINECS]
75-55-8 [RN]
propyleneimine
More...

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

Density: 0.7±0.1 g/cm3
Boiling Point: 25.9±23.0 °C at 760 mmHg
Vapour Pressure: 736.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 26.1±3.0 kJ/mol
Flash Point: -30.6±22.6 °C
Index of Refraction: 1.394
Molar Refractivity: 18.1±0.5 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.40
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.13
ACD/KOC (pH 5.5): 78.67
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.13
ACD/KOC (pH 7.4): 78.67
Polar Surface Area: 24 Å2
Polarizability: 7.2±0.5 10-24cm3
Surface Tension: 25.4±7.0 dyne/cm
Molar Volume: 75.7±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  80.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  85.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6587
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8704.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.429E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7213
   Biowin2 (Non-Linear Model)     :   0.9026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0775  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7683  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5549
   Biowin6 (MITI Non-Linear Model):   0.7278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6830
 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):  1.11E+004 Pa (82.9 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-010 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.8E-009 
       Mackay model           :  2.17E-008 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.0360 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.475 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.58E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.43
      Log Koc:  1.265 

 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 = 0.488 (BCF = 3.074)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.000943 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.218  hours
    Half-Life from Model Lake :      75.52  hours   (3.147 days)

 Removal In Wastewater Treatment:
    Total removal:              29.73  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.45  percent
    Total to Air:               28.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.479           0.526        1000       
   Water     60.8            360          1000       
   Soil      38.6            720          1000       
   Sediment  0.148           3.24e+003    0          
     Persistence Time: 118 hr

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