ChemSpider 2D Image | 2,4-Dichloro-6-methylnicotinonitrile | C7H4Cl2N2

2,4-Dichloro-6-methylnicotinonitrile

  • Molecular FormulaC7H4Cl2N2
  • Average mass187.026 Da
  • Monoisotopic mass185.975159 Da
  • ChemSpider ID9450471

More details:

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

2,4-Dichlor-6-methylnicotinonitril [German] [ACD/IUPAC Name]
2,4-Dichloro-6-methylnicotinonitrile [ACD/IUPAC Name]
2,4-Dichloro-6-méthylnicotinonitrile [French] [ACD/IUPAC Name]
38367-36-1 [RN]
3-Pyridinecarbonitrile, 2,4-dichloro-6-methyl- [ACD/Index Name]
[38367-36-1] [RN]
2,4-dichloro-6-methyl-3-pyridinecarbonitrile
2,4-Dichloro-6-methyl-nicotinonitrile
2,4-dichloro-6-methylpyridine-3-carbonitrile
3-Pyridinecarbonitrile,2,4-dichloro-6-methyl-
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 315.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.7±3.0 kJ/mol
    Flash Point: 144.7±26.5 °C
    Index of Refraction: 1.574
    Molar Refractivity: 43.4±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 32.62
    ACD/KOC (pH 5.5): 421.71
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 32.62
    ACD/KOC (pH 7.4): 421.71
    Polar Surface Area: 37 Å2
    Polarizability: 17.2±0.5 10-24cm3
    Surface Tension: 57.0±5.0 dyne/cm
    Molar Volume: 131.4±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00225  (Modified Grain method)
    Subcooled liquid VP: 0.00667 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  374.1
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  608.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.480E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -3.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5008
   Biowin2 (Non-Linear Model)     :   0.4762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0013  (months      )
   Biowin4 (Primary Survey Model) :   3.0947  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2559
   Biowin6 (MITI Non-Linear Model):   0.0427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2054
 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):  0.889 Pa (0.00667 mm Hg)
  Log Koa (Koawin est  ): 6.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37E-006 
       Octanol/air (Koa) model:  3.57E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000122 
       Mackay model           :  0.00027 
       Octanol/air (Koa) model:  2.86E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2204 E-12 cm3/molecule-sec
      Half-Life =    48.530 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434.5
      Log Koc:  2.638 

 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 = 0.985 (BCF = 9.652)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      309.4  hours   (12.89 days)
    Half-Life from Model Lake :       3489  hours   (145.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.61  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.36  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.48            1.16e+003    1000       
   Water     25.5            1.44e+003    1000       
   Soil      71.9            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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