ChemSpider 2D Image | 4,6-Dichloro-2-methyl-5-phenylnicotinonitrile | C13H8Cl2N2

4,6-Dichloro-2-methyl-5-phenylnicotinonitrile

  • Molecular FormulaC13H8Cl2N2
  • Average mass263.122 Da
  • Monoisotopic mass262.006439 Da
  • ChemSpider ID720644

More details:

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

127581-38-8 [RN]
3-Pyridinecarbonitrile, 4,6-dichloro-2-methyl-5-phenyl- [ACD/Index Name]
4,6-Dichlor-2-methyl-5-phenylnicotinonitril [German] [ACD/IUPAC Name]
4,6-Dichloro-2-methyl-5-phenylnicotinonitrile [ACD/IUPAC Name]
4,6-Dichloro-2-méthyl-5-phénylnicotinonitrile [French] [ACD/IUPAC Name]
14225-75-3 [RN]
3-Cyano-4,6-dichloro-2-methyl-5-phenylpyridine
4,6-dichloro-2-methyl-5-phenylpyridine-3-carbonitrile
AC1LGQ31
AGN-PC-0JWM36
More...

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

AE-406/41056469 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 361.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.7±3.0 kJ/mol
    Flash Point: 172.4±27.9 °C
    Index of Refraction: 1.631
    Molar Refractivity: 68.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1207.67
    ACD/KOC (pH 5.5): 5593.17
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1207.67
    ACD/KOC (pH 7.4): 5593.17
    Polar Surface Area: 37 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 60.5±5.0 dyne/cm
    Molar Volume: 191.2±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-006  (Modified Grain method)
    Subcooled liquid VP: 1.82E-005 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):  4.579
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.073E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -5.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5926
   Biowin2 (Non-Linear Model)     :   0.6510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8551  (months      )
   Biowin4 (Primary Survey Model) :   2.9898  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0624
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0419
 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):  0.00243 Pa (1.82E-005 mm Hg)
  Log Koa (Koawin est  ): 9.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  0.000267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0427 
       Mackay model           :  0.09 
       Octanol/air (Koa) model:  0.0209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2483 E-12 cm3/molecule-sec
      Half-Life =     8.569 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   102.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0664 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.71E+004
      Log Koc:  4.233 

 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 = 2.343 (BCF = 220.2)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4750  hours   (197.9 days)
    Half-Life from Model Lake : 5.196E+004  hours   (2165 days)

 Removal In Wastewater Treatment:
    Total removal:              27.84  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.522           206          1000       
   Water     10.4            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  2.76            1.3e+004     0          
     Persistence Time: 2.31e+003 hr

    Click to predict properties on the Chemicalize site


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