ChemSpider 2D Image | 2-Cyclopropen-1-imine | C3H3N

2-Cyclopropen-1-imine

  • Molecular FormulaC3H3N
  • Average mass53.063 Da
  • Monoisotopic mass53.026550 Da
  • ChemSpider ID11336559

More details:

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

2-Cyclopropen-1-imin [German] [ACD/IUPAC Name]
2-Cyclopropen-1-imine [ACD/Index Name] [ACD/IUPAC Name]
2-Cyclopropén-1-imine [French] [ACD/IUPAC Name]
31589-17-0 [RN]
Cycloprop-2-en-1-imine
iminocyclopropene

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

Density: 1.1±0.1 g/cm3
Boiling Point: 37.9±23.0 °C at 760 mmHg
Vapour Pressure: 477.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.1±3.0 kJ/mol
Flash Point: -23.3±22.6 °C
Index of Refraction: 1.569
Molar Refractivity: 15.7±0.5 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.11
ACD/LogD (pH 5.5): -1.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.20
Polar Surface Area: 24 Å2
Polarizability: 6.2±0.5 10-24cm3
Surface Tension: 42.4±7.0 dyne/cm
Molar Volume: 48.0±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  88.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  60.5  (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: -2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1560.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.224E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -1.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7223
   Biowin2 (Non-Linear Model)     :   0.9051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0819  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7712  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5667
   Biowin6 (MITI Non-Linear Model):   0.7409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6890
 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):  7.75E+003 Pa (58.1 mm Hg)
  Log Koa (Koawin est  ): 1.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E-010 
       Octanol/air (Koa) model:  2.34E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.4E-008 
       Mackay model           :  3.1E-008 
       Octanol/air (Koa) model:  1.87E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.4000 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.276 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.25E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.71
      Log Koc:  1.631 

 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: -2.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.00151 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.026  hours
    Half-Life from Model Lake :      72.27  hours   (3.011 days)

 Removal In Wastewater Treatment:
    Total removal:              39.18  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.20  percent
    Total to Air:               37.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.16            4.42         1000       
   Water     74.8            360          1000       
   Soil      19.9            720          1000       
   Sediment  0.144           3.24e+003    0          
     Persistence Time: 91.1 hr

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