ChemSpider 2D Image | Isocyanobenzene | C7H5N

Isocyanobenzene

  • Molecular FormulaC7H5N
  • Average mass103.121 Da
  • Monoisotopic mass103.042198 Da
  • ChemSpider ID13017

More details:






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

1-ISOCYANOBENZENE
213-239-2 [EINECS]
931-54-4 [RN]
Benzene, isocyano- [ACD/Index Name]
Isocyanobenzene [ACD/IUPAC Name]
Isocyanobenzène [French] [ACD/IUPAC Name]
Isocyanobenzol [German] [ACD/IUPAC Name]
phenyl isocyanide
Phenylisocyanide
C6H5-NC
More...

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

MFCD05148520 [DBID]
CHEBI:29367 [DBID]

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

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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  104.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -62.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  30.9  (Mean VP of Antoine & Grain methods)
    VP  (exp database):  2.40E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1867
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1104.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.246E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -1.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8265
   Biowin2 (Non-Linear Model)     :   0.9659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9933  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7038  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4464
   Biowin6 (MITI Non-Linear Model):   0.5373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  320 Pa (2.4 mm Hg)
  Log Koa (Koawin est  ): 3.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.37E-009 
       Octanol/air (Koa) model:  3.59E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.39E-007 
       Mackay model           :  7.5E-007 
       Octanol/air (Koa) model:  2.87E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3873 E-12 cm3/molecule-sec
      Half-Life =     3.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.44E-007 (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 = 0.912 (BCF = 8.158)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.00206 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.325  hours
    Half-Life from Model Lake :       99.6  hours   (4.15 days)

 Removal In Wastewater Treatment:
    Total removal:              46.37  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.47  percent
    Total to Air:               44.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       25.3            75.8         1000       
   Water     42.5            360          1000       
   Soil      32.1            720          1000       
   Sediment  0.166           3.24e+003    0          
     Persistence Time: 157 hr




                    

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