ChemSpider 2D Image | Benzyl Isocyanide | C8H7N

Benzyl Isocyanide

  • Molecular FormulaC8H7N
  • Average mass117.148 Da
  • Monoisotopic mass117.057846 Da
  • ChemSpider ID74506

More details:



Featured data source



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

(Isocyanomethyl)benzene [ACD/IUPAC Name]
(Isocyanométhyl)benzène [French] [ACD/IUPAC Name]
(Isocyanomethyl)benzol [German] [ACD/IUPAC Name]
233-738-9 [EINECS]
Benzene, (isocyanomethyl)- [ACD/Index Name]
Benzyl Isocyanide
10340-91-7 [RN]
Benzyl isonitrile
benzyl-isocyanide
Benzylisocyanide
More...

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

133299_ALDRICH [DBID]
MFCD00000004 [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: 2
#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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  127.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  638.4
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  364.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.656E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -0.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8745
   Biowin2 (Non-Linear Model)     :   0.9764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8874  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3490
   Biowin6 (MITI Non-Linear Model):   0.4061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4553
 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):  1.36E+003 Pa (10.2 mm Hg)
  Log Koa (Koawin est  ): 3.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-009 
       Octanol/air (Koa) model:  7.35E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-008 
       Mackay model           :  1.76E-007 
       Octanol/air (Koa) model:  5.88E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7791 E-12 cm3/molecule-sec
      Half-Life =     1.851 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.28E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 1.290 (BCF = 19.49)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.00311 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.308  hours
    Half-Life from Model Lake :        105  hours   (4.376 days)

 Removal In Wastewater Treatment:
    Total removal:              56.28  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:               54.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       16.4            44.4         1000       
   Water     37.1            360          1000       
   Soil      46.1            720          1000       
   Sediment  0.295           3.24e+003    0          
     Persistence Time: 174 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form