ChemSpider 2D Image | 1-Azetidinecarbonitrile | C4H6N2

1-Azetidinecarbonitrile

  • Molecular FormulaC4H6N2
  • Average mass82.104 Da
  • Monoisotopic mass82.053101 Da
  • ChemSpider ID7988501

More details:






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

1-Azetidincarbonitril [German] [ACD/IUPAC Name]
1-Azetidinecarbonitrile [ACD/Index Name] [ACD/IUPAC Name]
1-Azétidinecarbonitrile [French] [ACD/IUPAC Name]
Azetidine-1-carbonitrile

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

Density: 1.1±0.1 g/cm3
Boiling Point: 215.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.1±3.0 kJ/mol
Flash Point: 98.0±10.2 °C
Index of Refraction: 1.499
Molar Refractivity: 22.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.28
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.75
ACD/LogD (pH 7.4): 0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.75
Polar Surface Area: 27 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 44.4±5.0 dyne/cm
Molar Volume: 76.0±5.0 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) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.036e+004
       log Kow used: 0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.37E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.563E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -2.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7085
   Biowin2 (Non-Linear Model)     :   0.8633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0177  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7293  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5271
   Biowin6 (MITI Non-Linear Model):   0.7037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4760
 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):  323 Pa (2.42 mm Hg)
  Log Koa (Koawin est  ): 2.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-009 
       Octanol/air (Koa) model:  1.11E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.36E-007 
       Mackay model           :  7.44E-007 
       Octanol/air (Koa) model:  8.91E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3787 E-12 cm3/molecule-sec
      Half-Life =     1.677 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.122 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.4E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.28
      Log Koc:  1.212 

 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: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  9.37E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.587  hours
    Half-Life from Model Lake :      147.8  hours   (6.16 days)

 Removal In Wastewater Treatment:
    Total removal:               6.40  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.69  percent
    Total to Air:                4.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.26            40.2         1000       
   Water     47.9            360          1000       
   Soil      43.8            720          1000       
   Sediment  0.089           3.24e+003    0          
     Persistence Time: 246 hr




                    

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