ChemSpider 2D Image | 2-Chloro-6-methylphenyl isocyanide | C8H6ClN

2-Chloro-6-methylphenyl isocyanide

  • Molecular FormulaC8H6ClN
  • Average mass151.593 Da
  • Monoisotopic mass151.018875 Da
  • ChemSpider ID15106078

More details:

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

118923-96-9 [RN]
1-Chlor-2-isocyano-3-methylbenzol [German] [ACD/IUPAC Name]
1-Chloro-2-isocyano-3-methylbenzene [ACD/IUPAC Name]
1-Chloro-2-isocyano-3-méthylbenzène [French] [ACD/IUPAC Name]
2-Chloro-6-methylphenyl isocyanide
Benzene, 1-chloro-2-isocyano-3-methyl- [ACD/Index Name]
MFCD05664320 [MDL number]
2-CHLORO-6-METHYLPHENYL ISOCYANIDE 97
2-chloro-6-methylphenyl isonitrile
2-chloro-6-methylphenylisocyanide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

594342_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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  116.9
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.487 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.600E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -1.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5476
   Biowin2 (Non-Linear Model)     :   0.3584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5827  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3952  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3334
   Biowin6 (MITI Non-Linear Model):   0.1975
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2243
 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):  256 Pa (1.92 mm Hg)
  Log Koa (Koawin est  ): 4.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-008 
       Octanol/air (Koa) model:  6.81E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.23E-007 
       Mackay model           :  9.37E-007 
       Octanol/air (Koa) model:  5.45E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6941 E-12 cm3/molecule-sec
      Half-Life =     3.970 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.8E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  732.5
      Log Koc:  2.865 

 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 = 1.829 (BCF = 67.5)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.00168 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.686  hours
    Half-Life from Model Lake :      121.6  hours   (5.068 days)

 Removal In Wastewater Treatment:
    Total removal:              44.72  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     7.03  percent
    Total to Air:               37.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.89            95.3         1000       
   Water     15.2            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  0.656           8.1e+003     0          
     Persistence Time: 569 hr

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