ChemSpider 2D Image | (4-Chlorophenyl)(6-chloro-2-pyridinyl)acetonitrile | C13H8Cl2N2

(4-Chlorophenyl)(6-chloro-2-pyridinyl)acetonitrile

  • Molecular FormulaC13H8Cl2N2
  • Average mass263.122 Da
  • Monoisotopic mass262.006439 Da
  • ChemSpider ID324920

More details:

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

(4-Chlorophenyl)(6-chloro-2-pyridinyl)acetonitrile [ACD/IUPAC Name]
(4-Chlorophényl)(6-chloro-2-pyridinyl)acétonitrile [French] [ACD/IUPAC Name]
(4-Chlorphenyl)(6-chlor-2-pyridinyl)acetonitril [German] [ACD/IUPAC Name]
2-Pyridineacetonitrile, 6-chloro-α-(4-chlorophenyl)- [ACD/Index Name]
2-(4-chlorophenyl)-2-(6-chloro-2-pyridinyl)acetonitrile
2-(4-chlorophenyl)-2-(6-chloropyridin-2-yl)acetonitrile
339114-86-2 [RN]
MFCD00232014 [MDL number]

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

AIDS135017 [DBID]
AIDS-135017 [DBID]
NCI60_011368 [DBID]
NSC634183 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 383.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.1±3.0 kJ/mol
    Flash Point: 185.4±26.5 °C
    Index of Refraction: 1.608
    Molar Refractivity: 68.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.07
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 266.09
    ACD/KOC (pH 5.5): 1894.27
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 266.09
    ACD/KOC (pH 7.4): 1894.28
    Polar Surface Area: 37 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 196.6±3.0 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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-006  (Modified Grain method)
    Subcooled liquid VP: 3.12E-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):  16.59
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.535 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.092E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -6.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4099
   Biowin2 (Non-Linear Model)     :   0.1477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9079  (months      )
   Biowin4 (Primary Survey Model) :   3.0535  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0276
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0377
 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):  0.00416 Pa (3.12E-005 mm Hg)
  Log Koa (Koawin est  ): 9.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000721 
       Octanol/air (Koa) model:  0.00133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0254 
       Mackay model           :  0.0545 
       Octanol/air (Koa) model:  0.096 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6367 E-12 cm3/molecule-sec
      Half-Life =     4.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.04 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.831E+004
      Log Koc:  4.263 

 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 = 1.839 (BCF = 68.99)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.052E+005  hours   (4382 days)
    Half-Life from Model Lake : 1.148E+006  hours   (4.781E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0433          97.4         1000       
   Water     9.83            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.511           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


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