ChemSpider 2D Image | Cyclobutanecarbonitrile | C5H7N

Cyclobutanecarbonitrile

  • Molecular FormulaC5H7N
  • Average mass81.116 Da
  • Monoisotopic mass81.057846 Da
  • ChemSpider ID70524

More details:

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

4426-11-3 [RN]
Cyclobutancarbonitril [German] [ACD/IUPAC Name]
Cyclobutanecarbonitrile [ACD/Index Name] [ACD/IUPAC Name]
Cyclobutanecarbonitrile [French] [ACD/Index Name] [ACD/IUPAC Name]
MFCD00013735 [MDL number]
[4426-11-3] [RN]
11/03/4426
224-606-1 [EINECS]
28049-61-8 [RN]
Cyanocyclobutane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

03.11.4426 [DBID]
CCRIS 4693 [DBID]
ZINC02560408 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 156.1±9.0 °C at 760 mmHg
Vapour Pressure: 2.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.9±0.0 kJ/mol
Flash Point: 44.3±6.5 °C
Index of Refraction: 1.446
Molar Refractivity: 23.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 2.13
ACD/KOC (pH 5.5): 59.86
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 2.13
ACD/KOC (pH 7.4): 59.86
Polar Surface Area: 24 Å2
Polarizability: 9.1±0.5 10-24cm3
Surface Tension: 33.4±5.0 dyne/cm
Molar Volume: 86.5±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  149.6 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7489
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27775 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.815E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -2.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0159
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9375  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6141
   Biowin6 (MITI Non-Linear Model):   0.7307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5155
 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):  499 Pa (3.74 mm Hg)
  Log Koa (Koawin est  ): 4.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02E-009 
       Octanol/air (Koa) model:  2.63E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.17E-007 
       Mackay model           :  4.81E-007 
       Octanol/air (Koa) model:  2.1E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3431 E-12 cm3/molecule-sec
      Half-Life =     7.964 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    95.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.49E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.85
      Log Koc:  1.460 

 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 = 0.179 (BCF = 1.511)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.66  hours
    Half-Life from Model Lake :      268.2  hours   (11.17 days)

 Removal In Wastewater Treatment:
    Total removal:               3.57  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                1.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.11            191          1000       
   Water     40.5            360          1000       
   Soil      50.3            720          1000       
   Sediment  0.0837          3.24e+003    0          
     Persistence Time: 344 hr

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