ChemSpider 2D Image | 3,3-dimethyldiazirine | C3H6N2

3,3-dimethyldiazirine

  • Molecular FormulaC3H6N2
  • Average mass70.093 Da
  • Monoisotopic mass70.053101 Da
  • ChemSpider ID109840

More details:






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

3,3-Dimethyl-3H-diaziren [German] [ACD/IUPAC Name]
3,3-Dimethyl-3H-diazirene [ACD/IUPAC Name]
3,3-Diméthyl-3H-diazirène [French] [ACD/IUPAC Name]
3,3-Dimethyl-3H-diazirine
3,3-dimethyldiazirine
3H-Diazirine, 3,3-dimethyl- [ACD/Index Name]
5161-49-9 [RN]
52745-15-0 [RN]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      459 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 5161499; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Informational Maitenance of Gas Chromatographic Identification of Organic Compounds in Ecoanalytical Investigations, Z. Anal. Chem., 51(11), 1996, 1140-1148, In original 1140-1148.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 17.8±23.0 °C at 760 mmHg
Vapour Pressure: 979.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 25.4±3.0 kJ/mol
Flash Point: -45.0±23.4 °C
Index of Refraction: 1.535
Molar Refractivity: 20.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.27
ACD/KOC (pH 5.5): 114.42
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.27
ACD/KOC (pH 7.4): 114.42
Polar Surface Area: 25 Å2
Polarizability: 8.0±0.5 10-24cm3
Surface Tension: 33.1±7.0 dyne/cm
Molar Volume: 64.5±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  72.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  117  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  273.1
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1366.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.951E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  0.246  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2884
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5318  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5404  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5262
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3427
 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):  1.52E+004 Pa (114 mm Hg)
  Log Koa (Koawin est  ): 2.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-010 
       Octanol/air (Koa) model:  6.22E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-009 
       Mackay model           :  1.58E-008 
       Octanol/air (Koa) model:  4.98E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3346 E-12 cm3/molecule-sec
      Half-Life =    31.970 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.15E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.881
      Log Koc:  0.769 

 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 = 1.340 (BCF = 21.9)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  0.0431 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.8657  hours   (51.94 min)
    Half-Life from Model Lake :      79.64  hours   (3.318 days)

 Removal In Wastewater Treatment:
    Total removal:              94.39  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.41  percent
    Total to Air:               92.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       47              767          1000       
   Water     46.9            900          1000       
   Soil      5.67            1.8e+003     1000       
   Sediment  0.51            8.1e+003     0          
     Persistence Time: 167 hr




                    

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