ChemSpider 2D Image | 1-Isocyanocyclohexene | C7H9N

1-Isocyanocyclohexene

  • Molecular FormulaC7H9N
  • Average mass107.153 Da
  • Monoisotopic mass107.073502 Da
  • ChemSpider ID9073930

More details:

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

1121-57-9 [RN]
1-Cyclohexenylisocyanide
1-Isocyanocyclohexen [German] [ACD/IUPAC Name]
1-Isocyanocyclohexene [ACD/IUPAC Name]
1-Isocyanocyclohexène [French] [ACD/IUPAC Name]
Cyclohex-1-en-1-yl isocyanide
Cyclohexene, 1-isocyano- [ACD/Index Name]
1-ISOCYANOCYCLOHEX-1-ENE
EP-0106
MFCD06200603

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 4 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  93.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -66.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  57.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  270.5
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1685.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.982E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  0.146  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6965
   Biowin2 (Non-Linear Model)     :   0.8156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9624  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4784
   Biowin6 (MITI Non-Linear Model):   0.6003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2825
 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):  7.31E+003 Pa (54.8 mm Hg)
  Log Koa (Koawin est  ): 2.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E-010 
       Octanol/air (Koa) model:  2.01E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.48E-008 
       Mackay model           :  3.28E-008 
       Octanol/air (Koa) model:  1.61E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.0237 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.395 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 2.38E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  268
      Log Koc:  2.428 

 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 = 1.657 (BCF = 45.36)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.0342 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.074  hours
    Half-Life from Model Lake :      98.52  hours   (4.105 days)

 Removal In Wastewater Treatment:
    Total removal:              93.12  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     3.07  percent
    Total to Air:               90.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.356           0.279        1000       
   Water     69              360          1000       
   Soil      29.3            720          1000       
   Sediment  1.29            3.24e+003    0          
     Persistence Time: 89.4 hr

Click to predict properties on the Chemicalize site


Advertisement