ChemSpider 2D Image | 5-Chloro-2,3-difluoropyridine | C5H2ClF2N

5-Chloro-2,3-difluoropyridine

  • Molecular FormulaC5H2ClF2N
  • Average mass149.526 Da
  • Monoisotopic mass148.984390 Da
  • ChemSpider ID2063391

More details:

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

2,3-difluoro-5-chloro pyridine
410-090-7 [EINECS]
5-Chlor-2,3-difluorpyridin [German] [ACD/IUPAC Name]
5-Chloro-2,3-difluoropyridine [ACD/IUPAC Name]
5-Chloro-2,3-difluoropyridine [French] [ACD/IUPAC Name]
89402-43-7 [RN]
Pyridine, 5-chloro-2,3-difluoro- [ACD/Index Name]
T6NJ BF CF EG [WLN]
[89402-43-7] [RN]
1,2,3,4-Tetrahydro-1-naphthylamine
More...

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

MFCD04039314 [DBID]
CCRIS 4693 [DBID]
ZINC02525803 [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: 142.4±35.0 °C at 760 mmHg
Vapour Pressure: 7.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.4±3.0 kJ/mol
Flash Point: 39.9±25.9 °C
Index of Refraction: 1.479
Molar Refractivity: 29.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.61
ACD/KOC (pH 5.5): 148.82
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.61
ACD/KOC (pH 7.4): 148.82
Polar Surface Area: 13 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 103.0±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  139.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2006
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20499 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.287E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -3.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2806
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6341  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4748  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2912
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8840
 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):  787 Pa (5.9 mm Hg)
  Log Koa (Koawin est  ): 5.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E-009 
       Octanol/air (Koa) model:  5.97E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-007 
       Mackay model           :  3.05E-007 
       Octanol/air (Koa) model:  4.78E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1100 E-12 cm3/molecule-sec
      Half-Life =    97.194 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.21E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143.1
      Log Koc:  2.156 

 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 = 0.724 (BCF = 5.301)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      101.8  hours   (4.242 days)
    Half-Life from Model Lake :       1213  hours   (50.55 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                0.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.87            2.33e+003    1000       
   Water     34.1            4.32e+003    1000       
   Soil      62.9            8.64e+003    1000       
   Sediment  0.117           3.89e+004    0          
     Persistence Time: 1.35e+003 hr

Click to predict properties on the Chemicalize site


Advertisement