ChemSpider 2D Image | 3H-Diazirene | CH2N2


  • Molecular FormulaCH2N2
  • Average mass42.040 Da
  • Monoisotopic mass42.021797 Da
  • ChemSpider ID71291

More details:

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

3H-Diaziren [German] [ACD/IUPAC Name]
3H-Diazirene [ACD/IUPAC Name]
3H-Diazirène [French] [ACD/IUPAC Name]
3H-Diazirine [ACD/Index Name]
157-22-2 [RN]
15990-94-0 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: -21.9±23.0 °C at 760 mmHg
Vapour Pressure: 3741.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 22.1±3.0 kJ/mol
Flash Point: -69.2±23.4 °C
Index of Refraction: 1.684
Molar Refractivity: 10.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.06
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.05
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.05
Polar Surface Area: 25 Å2
Polarizability: 4.2±0.5 10-24cm3
Surface Tension: 57.7±7.0 dyne/cm
Molar Volume: 28.2±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  42.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  389  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5811
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18921 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.703E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  0.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4857
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8059  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7343  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5609
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7161
 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):  5.17E+004 Pa (388 mm Hg)
  Log Koa (Koawin est  ): 1.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.8E-011 
       Octanol/air (Koa) model:  2.88E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.09E-009 
       Mackay model           :  4.64E-009 
       Octanol/air (Koa) model:  2.3E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0187 E-12 cm3/molecule-sec
      Half-Life =   572.590 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.37E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.474
      Log Koc:  0.393 

 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 = 0.127 (BCF = 1.34)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.0245 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.6771  hours   (40.63 min)
    Half-Life from Model Lake :      61.75  hours   (2.573 days)

 Removal In Wastewater Treatment:
    Total removal:              90.51  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.42  percent
    Total to Air:               90.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       55.9            1.37e+004    1000       
   Water     42.6            360          1000       
   Soil      1.41            720          1000       
   Sediment  0.0866          3.24e+003    0          
     Persistence Time: 145 hr


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