ChemSpider 2D Image | 3-Oxocyclobutanecarbonitrile | C5H5NO

3-Oxocyclobutanecarbonitrile

  • Molecular FormulaC5H5NO
  • Average mass95.099 Da
  • Monoisotopic mass95.037117 Da
  • ChemSpider ID10271372

More details:

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

20249-16-5 [RN]
3-Oxocyclobutancarbonitril [German] [ACD/IUPAC Name]
3-oxocyclobutane-1-carbonitrile
3-Oxocyclobutanecarbonitrile [ACD/IUPAC Name]
3-Oxocyclobutanecarbonitrile [French] [ACD/IUPAC Name]
Cyclobutanecarbonitrile, 3-oxo- [ACD/Index Name]
[20249-16-5] [RN]
3-cyanocyclobutanone
3-Oxo-cyclobutanecarbonitrile
3-oxocyclobutanecarbonitrile(wx683078)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 249.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.6±3.0 kJ/mol
    Flash Point: 104.5±25.4 °C
    Index of Refraction: 1.464
    Molar Refractivity: 23.2±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.19
    ACD/LogD (pH 5.5): -0.48
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.03
    ACD/LogD (pH 7.4): -0.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.03
    Polar Surface Area: 41 Å2
    Polarizability: 9.2±0.5 10-24cm3
    Surface Tension: 41.5±5.0 dyne/cm
    Molar Volume: 83.9±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) =  -0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.247  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.909e+005
       log Kow used: -0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9475e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.907E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.91  (KowWin est)
  Log Kaw used:  -6.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0161
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8841  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6231  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6705
   Biowin6 (MITI Non-Linear Model):   0.7670
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2436
 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):  30.3 Pa (0.227 mm Hg)
  Log Koa (Koawin est  ): 5.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E-008 
       Octanol/air (Koa) model:  6.15E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.58E-006 
       Mackay model           :  7.93E-006 
       Octanol/air (Koa) model:  4.92E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8850 E-12 cm3/molecule-sec
      Half-Life =    12.086 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.75E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.642
      Log Koc:  0.422 

 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: -0.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.758E+004  hours   (1983 days)
    Half-Life from Model Lake : 5.191E+005  hours   (2.163E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.276           290          1000       
   Water     39.2            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 567 hr

    Click to predict properties on the Chemicalize site


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