ChemSpider 2D Image | 2-CHLORO-5-FLUORO-3-NITROPYRIDINE | C5H2ClFN2O2

2-CHLORO-5-FLUORO-3-NITROPYRIDINE

  • Molecular FormulaC5H2ClFN2O2
  • Average mass176.533 Da
  • Monoisotopic mass175.978882 Da
  • ChemSpider ID8948940

More details:

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

136888-21-6 [RN]
2-Chlor-5-fluor-3-nitropyridin [German] [ACD/IUPAC Name]
2-Chloro-5-fluoro-3-nitropyridine [French] [ACD/IUPAC Name]
2-CHLORO-5-FLUORO-3-NITROPYRIDINE [ACD/IUPAC Name]
pyridine, 2-chloro-5-fluoro-3-nitro- [ACD/Index Name]
[136888-21-6] [RN]
10487-10-2 [RN]
2-Chloro-3-nitro-5-fluoropyridine
2-chloro-5-fluoro-3-nitro-pyridine
2-Fluoro-5-methoxyphenylhydrazine hydrochloride
More...

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

CCRIS 4693 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 246.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 102.7±25.9 °C
Index of Refraction: 1.560
Molar Refractivity: 35.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.68
ACD/KOC (pH 5.5): 105.01
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 4.68
ACD/KOC (pH 7.4): 105.01
Polar Surface Area: 59 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 110.7±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0182  (Modified Grain method)
    Subcooled liquid VP: 0.0413 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):  1302
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.247E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -4.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7885
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8118  (months      )
   Biowin4 (Primary Survey Model) :   3.3140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0059
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6700
 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):  5.51 Pa (0.0413 mm Hg)
  Log Koa (Koawin est  ): 5.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E-007 
       Octanol/air (Koa) model:  1.17E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.97E-005 
       Mackay model           :  4.36E-005 
       Octanol/air (Koa) model:  9.33E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0118 E-12 cm3/molecule-sec
      Half-Life =   904.609 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.16E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  511
      Log Koc:  2.708 

 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 = 0.430 (BCF = 2.689)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      513.1  hours   (21.38 days)
    Half-Life from Model Lake :       5709  hours   (237.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.41            2.17e+004    1000       
   Water     41.3            1.44e+003    1000       
   Soil      55.2            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 920 hr

Click to predict properties on the Chemicalize site


Advertisement