ChemSpider 2D Image | 2-Chloro-6-(difluoromethyl)pyridine | C6H4ClF2N

2-Chloro-6-(difluoromethyl)pyridine

  • Molecular FormulaC6H4ClF2N
  • Average mass163.553 Da
  • Monoisotopic mass163.000031 Da
  • ChemSpider ID8278997

More details:

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

1026587-36-9 [RN]
2-Chlor-6-(difluormethyl)pyridin [German] [ACD/IUPAC Name]
2-Chloro-6-(difluoromethyl)pyridine [ACD/IUPAC Name]
2-Chloro-6-(difluorométhyl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 2-chloro-6-(difluoromethyl)- [ACD/Index Name]
T6NJ BYFF FG [WLN]
[1026587-36-9] [RN]
3-(dimethylamino)-2-(3-(trifluoromethyl)phenyl)acrylonitrile
FH-0717
MFCD25368743 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 174.9±35.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.4±3.0 kJ/mol
Flash Point: 59.6±25.9 °C
Index of Refraction: 1.475
Molar Refractivity: 34.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.96
ACD/KOC (pH 5.5): 307.21
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.96
ACD/KOC (pH 7.4): 307.21
Polar Surface Area: 13 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 122.6±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  162.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1898
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2657.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.472E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -1.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3327
   Biowin2 (Non-Linear Model)     :   0.0489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4170  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2479
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8217
 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):  265 Pa (1.99 mm Hg)
  Log Koa (Koawin est  ): 3.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-008 
       Octanol/air (Koa) model:  2.63E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.08E-007 
       Mackay model           :  9.05E-007 
       Octanol/air (Koa) model:  2.1E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2856 E-12 cm3/molecule-sec
      Half-Life =    37.454 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.56E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  264
      Log Koc:  2.422 

 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 = 0.689 (BCF = 4.889)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.00144 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.825  hours
    Half-Life from Model Lake :      127.1  hours   (5.298 days)

 Removal In Wastewater Treatment:
    Total removal:              38.26  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.41  percent
    Total to Air:               36.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       35.6            899          1000       
   Water     42              900          1000       
   Soil      22.3            1.8e+003     1000       
   Sediment  0.132           8.1e+003     0          
     Persistence Time: 214 hr

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