ChemSpider 2D Image | 2H-Azirene | C2H3N

2H-Azirene

  • Molecular FormulaC2H3N
  • Average mass41.052 Da
  • Monoisotopic mass41.026550 Da
  • ChemSpider ID119750

More details:






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

2H-Aziren [German] [ACD/IUPAC Name]
2H-Azirene [ACD/IUPAC Name]
2H-Azirène [French] [ACD/IUPAC Name]
2H-Azirine [ACD/Index Name]
157-16-4 [RN]
15981-63-2 [RN]
diethyl 2,3-dichlorobut-2-enedioate

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

CHEBI:30971 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 16.3±23.0 °C at 760 mmHg
Vapour Pressure: 1033.6±0.0 mmHg at 25°C
Enthalpy of Vaporization: 25.3±3.0 kJ/mol
Flash Point: -45.9±23.4 °C
Index of Refraction: 1.532
Molar Refractivity: 12.3±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.91
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.37
ACD/LogD (pH 7.4): -0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.20
Polar Surface Area: 12 Å2
Polarizability: 4.9±0.5 10-24cm3
Surface Tension: 35.4±7.0 dyne/cm
Molar Volume: 39.6±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  25.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -82.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  738  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.541e+004
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10074 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.587E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -1.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7280
   Biowin2 (Non-Linear Model)     :   0.9188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1084  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7885  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6222
   Biowin6 (MITI Non-Linear Model):   0.8096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7555
 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):  9.84E+004 Pa (738 mm Hg)
  Log Koa (Koawin est  ): 2.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05E-011 
       Octanol/air (Koa) model:  3.37E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.1E-009 
       Mackay model           :  2.44E-009 
       Octanol/air (Koa) model:  2.7E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0707 E-12 cm3/molecule-sec
      Half-Life =   151.286 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.77E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.37
      Log Koc:  1.421 

 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 = 0.132 (BCF = 1.355)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.00214 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.8291  hours   (49.74 min)
    Half-Life from Model Lake :      62.77  hours   (2.615 days)

 Removal In Wastewater Treatment:
    Total removal:              47.08  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.10  percent
    Total to Air:               45.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       48.4            3.63e+003    1000       
   Water     41.9            360          1000       
   Soil      9.66            720          1000       
   Sediment  0.0853          3.24e+003    0          
     Persistence Time: 160 hr




                    

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