ChemSpider 2D Image | 3-Methylenecyclobutanecarbonitrile | C6H7N


  • Molecular FormulaC6H7N
  • Average mass93.127 Da
  • Monoisotopic mass93.057846 Da
  • ChemSpider ID25566

More details:

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

3-Methylencyclobutancarbonitril [German] [ACD/IUPAC Name]
3-Methylenecyclobutanecarbonitrile [ACD/IUPAC Name]
3-Méthylènecyclobutanecarbonitrile [French] [ACD/IUPAC Name]
Cyclobutanecarbonitrile, 3-methylene- [ACD/Index Name]
15760-35-7 [RN]
328-67-6 [RN]
3-methyl enecyclobutanecarbonitrile
3-Methylene cyclobutyl carbonitrile

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

BRN 2038614 [DBID]
USAF A-18103 [DBID]
ZINC02018664 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 171.7±29.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.8±3.0 kJ/mol
Flash Point: 51.8±17.1 °C
Index of Refraction: 1.466
Molar Refractivity: 27.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.79
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.80
ACD/KOC (pH 5.5): 72.78
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.80
ACD/KOC (pH 7.4): 72.78
Polar Surface Area: 24 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 31.7±5.0 dyne/cm
Molar Volume: 98.4±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  165.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3133
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9794.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.705E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -2.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0102
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9110  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5710
   Biowin6 (MITI Non-Linear Model):   0.6158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4885
 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):  239 Pa (1.79 mm Hg)
  Log Koa (Koawin est  ): 4.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-008 
       Octanol/air (Koa) model:  5.79E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.54E-007 
       Mackay model           :  1.01E-006 
       Octanol/air (Koa) model:  4.64E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.1995 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.459 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 7.3E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.73
      Log Koc:  1.670 

 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 = 0.496 (BCF = 3.131)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.34  hours
    Half-Life from Model Lake :      259.2  hours   (10.8 days)

 Removal In Wastewater Treatment:
    Total removal:               3.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                1.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.726           4.05         1000       
   Water     38.3            360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0935          3.24e+003    0          
     Persistence Time: 331 hr


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