ChemSpider 2D Image | Benzyl isocyanide | C8H7N

Benzyl isocyanide

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

More details:






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]
10340-91-7 [RN]
233-738-9 [EINECS]
Benzene, (isocyanomethyl)- [ACD/Index Name]
Benzyl isocyanide [ACD/IUPAC Name]
CN1R [WLN]
MFCD00000004 [MDL number]
(benzylimino)methylidene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2079483 [Beilstein] [DBID]
133299_ALDRICH [DBID]
AI3-04975 [DBID]
QA-5999 [DBID]

    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: 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
    
    
    
    
                        

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