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Search term: HGHZICGHCZFYNX (Found by InChIKey (skeleton match))
ChemSpider 2D Image | o-Tolyl isocyanide | C8H7N

o-Tolyl isocyanide

  • Molecular FormulaC8H7N
  • Average mass117.148 Da
  • Monoisotopic mass117.057846 Da
  • ChemSpider ID500770

More details:

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

10468-64-1 [RN]
1-Isocyano-2-methylbenzene [ACD/IUPAC Name]
1-Isocyano-2-méthylbenzène [French] [ACD/IUPAC Name]
1-Isocyano-2-methylbenzol [German] [ACD/IUPAC Name]
2-Methylphenyl isocyanide
Benzene, 1-isocyano-2-methyl- [ACD/Index Name]
o-Tolyl isocyanide
[10468-64-1] [RN]
1-ISOCYANO-2-METHYLBENZENE|1-ISOCYANO-2-METHYLBENZENE
2-methylcyclopentane-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

593907_ALDRICH [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: 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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  127.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.11  (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):  571.6
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  374.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.966E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -1.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7464
   Biowin2 (Non-Linear Model)     :   0.8724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8654  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6102  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4379
   Biowin6 (MITI Non-Linear Model):   0.4829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0826
 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  ): 3.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-009 
       Octanol/air (Koa) model:  1.15E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-008 
       Mackay model           :  1.76E-007 
       Octanol/air (Koa) model:  9.23E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2884 E-12 cm3/molecule-sec
      Half-Life =     2.494 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.930 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    :  443.1
      Log Koc:  2.646 

 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 = 1.333 (BCF = 21.53)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.00227 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.384  hours
    Half-Life from Model Lake :      105.9  hours   (4.41 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     2.41  percent
    Total to Air:               46.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.6            59.9         1000       
   Water     31.5            360          1000       
   Soil      52.7            720          1000       
   Sediment  0.276           3.24e+003    0          
     Persistence Time: 209 hr

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