ChemSpider 2D Image | 3-Chloro-2-phenylpyridine | C11H8ClN

3-Chloro-2-phenylpyridine

  • Molecular FormulaC11H8ClN
  • Average mass189.641 Da
  • Monoisotopic mass189.034531 Da
  • ChemSpider ID11632305

More details:

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

3-Chlor-2-phenylpyridin [German] [ACD/IUPAC Name]
3-Chloro-2-phenylpyridine [ACD/IUPAC Name]
3-Chloro-2-phénylpyridine [French] [ACD/IUPAC Name]
Pyridine, 3-chloro-2-phenyl- [ACD/Index Name]
634198-21-3 [RN]
MFCD10574690

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 274.5±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.2±3.0 kJ/mol
    Flash Point: 146.2±7.4 °C
    Index of Refraction: 1.588
    Molar Refractivity: 53.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 124.65
    ACD/KOC (pH 5.5): 1100.63
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 124.70
    ACD/KOC (pH 7.4): 1101.12
    Polar Surface Area: 13 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 159.9±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000477  (Modified Grain method)
    Subcooled liquid VP: 0.00154 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):  89.01
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  455.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-007  atm-m3/mole
   Group Method:   4.06E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.337E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -4.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4484
   Biowin2 (Non-Linear Model)     :   0.1767
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3813  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1864
   Biowin6 (MITI Non-Linear Model):   0.0649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5296
 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):  0.205 Pa (0.00154 mm Hg)
  Log Koa (Koawin est  ): 7.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E-005 
       Octanol/air (Koa) model:  2.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000527 
       Mackay model           :  0.00117 
       Octanol/air (Koa) model:  0.00194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6834 E-12 cm3/molecule-sec
      Half-Life =     3.986 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.832 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000847 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2061
      Log Koc:  3.314 

 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 = 1.774 (BCF = 59.43)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1987  hours   (82.81 days)
    Half-Life from Model Lake :  2.18E+004  hours   (908.1 days)

 Removal In Wastewater Treatment:
    Total removal:               7.95  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.1             95.7         1000       
   Water     16.3            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.599           8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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