ChemSpider 2D Image | 2-Chloro-5-[chloro(difluoro)methyl]pyridine | C6H3Cl2F2N

2-Chloro-5-[chloro(difluoro)methyl]pyridine

  • Molecular FormulaC6H3Cl2F2N
  • Average mass197.997 Da
  • Monoisotopic mass196.961060 Da
  • ChemSpider ID4174581

More details:

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

2-Chlor-5-[chlor(difluor)methyl]pyridin [German] [ACD/IUPAC Name]
2-Chloro-5-[chloro(difluoro)methyl]pyridine [ACD/IUPAC Name]
2-Chloro-5-[chloro(difluoro)méthyl]pyridine [French] [ACD/IUPAC Name]
Pyridine, 2-chloro-5-(chlorodifluoromethyl)- [ACD/Index Name]
2-chloro-5-(chlorodifluoromethyl)pyridine
2-CHLORO-5-(CHLORODIFLUOROMETHYL)-PYRIDINE
2-Chloro-5-(trifluoromethyl)benzenamine
71701-84-3 [RN]
MFCD00519716 [MDL number]
Pyridine, 2-chloro-5-(chlorodifluoromethyl)- (9CI)

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

ZINC03887769 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 214.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.2±3.0 kJ/mol
    Flash Point: 83.2±25.9 °C
    Index of Refraction: 1.492
    Molar Refractivity: 38.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 54.95
    ACD/KOC (pH 5.5): 612.43
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 54.95
    ACD/KOC (pH 7.4): 612.43
    Polar Surface Area: 13 Å2
    Polarizability: 15.4±0.5 10-24cm3
    Surface Tension: 33.9±3.0 dyne/cm
    Molar Volume: 134.1±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.569  (Modified Grain method)
    Subcooled liquid VP: 0.595 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):  210.8
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  497.97 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.032E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -1.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0210
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9555  (months      )
   Biowin4 (Primary Survey Model) :   3.1239  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2239
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4397
 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):  79.3 Pa (0.595 mm Hg)
  Log Koa (Koawin est  ): 4.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78E-008 
       Octanol/air (Koa) model:  6.35E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.37E-006 
       Mackay model           :  3.03E-006 
       Octanol/air (Koa) model:  5.08E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3122 E-12 cm3/molecule-sec
      Half-Life =    34.255 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  381.5
      Log Koc:  2.581 

 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 = 1.398 (BCF = 25.03)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.000507 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.061  hours
    Half-Life from Model Lake :      151.4  hours   (6.307 days)

 Removal In Wastewater Treatment:
    Total removal:              21.34  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     3.40  percent
    Total to Air:               17.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.5             822          1000       
   Water     16.8            1.44e+003    1000       
   Soil      73.4            2.88e+003    1000       
   Sediment  0.23            1.3e+004     0          
     Persistence Time: 687 hr

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