ChemSpider 2D Image | 2,4,6-Trimethylphenyl isocyanide | C10H11N

2,4,6-Trimethylphenyl isocyanide

  • Molecular FormulaC10H11N
  • Average mass145.201 Da
  • Monoisotopic mass145.089142 Da
  • ChemSpider ID126556

More details:

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

2,4,6-Trimethylphenyl isocyanide [ACD/IUPAC Name]
2-Isocyano-1,3,5-trimethylbenzene [ACD/IUPAC Name]
2-Isocyano-1,3,5-triméthylbenzène [French] [ACD/IUPAC Name]
2-Isocyano-1,3,5-trimethylbenzol [German] [ACD/IUPAC Name]
3947265 [Beilstein]
57116-96-8 [RN]
Benzene, 2-isocyano-1,3,5-trimethyl- [ACD/Index Name]
CNR B1 D1 F1 [WLN]
mesityl isocyanide
Benzene, 2-isocyano-1,3,5-trimethyl- (9CI)
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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) =  3.73
    Log Kow (Exper. database match) =  3.21
       Exper. Ref:  Kirchner,JJ et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  144.4
       log Kow used: 3.21 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.892E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (exp database)
  Log Kaw used:  -0.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8424
   Biowin2 (Non-Linear Model)     :   0.9357
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6537  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4327  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4210
   Biowin6 (MITI Non-Linear Model):   0.3765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4701
 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):  173 Pa (1.3 mm Hg)
  Log Koa (Koawin est  ): 4.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-008 
       Octanol/air (Koa) model:  3.52E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.25E-007 
       Mackay model           :  1.38E-006 
       Octanol/air (Koa) model:  2.81E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1914 E-12 cm3/molecule-sec
      Half-Life =     0.425 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.095 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1186
      Log Koc:  3.074 

 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 = 1.772 (BCF = 59.12)
       log Kow used: 3.21 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00277 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.484  hours
    Half-Life from Model Lake :      117.2  hours   (4.885 days)

 Removal In Wastewater Treatment:
    Total removal:              55.11  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     5.74  percent
    Total to Air:               49.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.36            10.2         1000       
   Water     20.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.764           8.1e+003     0          
     Persistence Time: 400 hr

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