ChemSpider 2D Image | 1-Cyanobicyclo[1.1.0]butane | C5H5N

1-Cyanobicyclo[1.1.0]butane

  • Molecular FormulaC5H5N
  • Average mass79.100 Da
  • Monoisotopic mass79.042198 Da
  • ChemSpider ID123603

More details:






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

1-Cyanobicyclo[1.1.0]butane
Bicyclo(1.1.0)butane-1-carbonitrile
Bicyclo[1.1.0]butan-1-carbonitril [German] [ACD/IUPAC Name]
Bicyclo[1.1.0]butane-1-carbonitrile [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[1.1.0]butane-1-carbonitrile [French] [ACD/IUPAC Name]
16955-35-4 [RN]
Bicyclobutane-1-carbonitrile

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

Density: 1.2±0.1 g/cm3
Boiling Point: 153.0±9.0 °C at 760 mmHg
Vapour Pressure: 3.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.0±3.0 kJ/mol
Flash Point: 42.5±6.5 °C
Index of Refraction: 1.530
Molar Refractivity: 21.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.24
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.58
ACD/KOC (pH 5.5): 48.27
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.58
ACD/KOC (pH 7.4): 48.27
Polar Surface Area: 24 Å2
Polarizability: 8.3±0.5 10-24cm3
Surface Tension: 43.4±5.0 dyne/cm
Molar Volume: 68.1±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  134.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.12  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.172e+004
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15354 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.211E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -3.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8330
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7299  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5150  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6680
   Biowin6 (MITI Non-Linear Model):   0.7718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3013
 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):  1E+003 Pa (7.5 mm Hg)
  Log Koa (Koawin est  ): 4.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E-009 
       Octanol/air (Koa) model:  3.59E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.08E-007 
       Mackay model           :  2.4E-007 
       Octanol/air (Koa) model:  2.87E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0580 E-12 cm3/molecule-sec
      Half-Life =   184.522 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.74E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.84
      Log Koc:  1.429 

 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: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      38.37  hours   (1.599 days)
    Half-Life from Model Lake :      493.1  hours   (20.55 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.1             4.43e+003    1000       
   Water     47.8            900          1000       
   Soil      45.1            1.8e+003     1000       
   Sediment  0.0992          8.1e+003     0          
     Persistence Time: 575 hr




                    

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