ChemSpider 2D Image | N-Vinylaziridine | C4H7N

N-Vinylaziridine

  • Molecular FormulaC4H7N
  • Average mass69.105 Da
  • Monoisotopic mass69.057846 Da
  • ChemSpider ID20529

More details:

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

N-Vinylaziridine
1-Vinylaziridin [German] [ACD/IUPAC Name]
1-Vinylaziridine [ACD/IUPAC Name]
1-Vinylaziridine [French] [ACD/IUPAC Name]
5628-99-9 [RN]
Aziridine, 1-ethenyl- [ACD/Index Name]
vinyl aziridine
1-ethenylaziridine
1-Vinyl aziridine
6473885 [Beilstein]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 71.1±7.0 °C at 760 mmHg
Vapour Pressure: 125.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.3±3.0 kJ/mol
Flash Point: -15.0±15.0 °C
Index of Refraction: 1.643
Molar Refractivity: 23.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.06
ACD/LogD (pH 5.5): -0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.06
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.91
Polar Surface Area: 3 Å2
Polarizability: 9.3±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 65.2±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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  60.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -62.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  195  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.953e+005
       log Kow used: 0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5311e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.230E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -2.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5094
   Biowin2 (Non-Linear Model)     :   0.4513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7917  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4600  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4797
   Biowin6 (MITI Non-Linear Model):   0.5621
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6994
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.56E+004 Pa (192 mm Hg)
  Log Koa (Koawin est  ): 3.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-010 
       Octanol/air (Koa) model:  4.06E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.23E-009 
       Mackay model           :  9.37E-009 
       Octanol/air (Koa) model:  3.24E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2074 E-12 cm3/molecule-sec
      Half-Life =     0.482 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.780 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): 6.8E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35
      Log Koc:  1.544 

 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: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.11  hours
    Half-Life from Model Lake :      267.2  hours   (11.14 days)

 Removal In Wastewater Treatment:
    Total removal:               3.36  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                1.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.01            10.8         1000       
   Water     48              360          1000       
   Soil      49.9            720          1000       
   Sediment  0.0893          3.24e+003    0          
     Persistence Time: 296 hr

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