ChemSpider 2D Image | Isocyanocycloheptane | C8H13N

Isocyanocycloheptane

  • Molecular FormulaC8H13N
  • Average mass123.196 Da
  • Monoisotopic mass123.104797 Da
  • ChemSpider ID2038746

More details:

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

Cycloheptane, isocyano- [ACD/Index Name]
cycloheptyl isocyanide
Cycloheptylisocyanide
Isocyanocycloheptan [German] [ACD/IUPAC Name]
Isocyanocycloheptane [ACD/IUPAC Name]
Isocyanocycloheptane [French] [ACD/IUPAC Name]
MFCD02664622 [MDL number]
[134420-07-8] [RN]
134420-07-8 [RN]
Cycloheptane, isocyano- (9CI)
More...

    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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  111.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -66.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  27.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  76.51
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  670.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.763E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  0.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7436
   Biowin2 (Non-Linear Model)     :   0.8625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8521  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6015  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4764
   Biowin6 (MITI Non-Linear Model):   0.5643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0410
 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):  3.43E+003 Pa (25.7 mm Hg)
  Log Koa (Koawin est  ): 3.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E-010 
       Octanol/air (Koa) model:  2.82E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.16E-008 
       Mackay model           :  7E-008 
       Octanol/air (Koa) model:  2.25E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4133 E-12 cm3/molecule-sec
      Half-Life =     0.937 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.246 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.08E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  494.3
      Log Koc:  2.694 

 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 = 2.100 (BCF = 126)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.0929 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.14  hours
    Half-Life from Model Lake :      105.5  hours   (4.396 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.47  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     9.25  percent
    Total to Air:               88.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       16.1            22.5         1000       
   Water     51.6            360          1000       
   Soil      29.2            720          1000       
   Sediment  3.05            3.24e+003    0          
     Persistence Time: 119 hr

    Click to predict properties on the Chemicalize site


    Advertisement