ChemSpider 2D Image | 3-Chloro-5-nitropicolinonitrile | C6H2ClN3O2

3-Chloro-5-nitropicolinonitrile

  • Molecular FormulaC6H2ClN3O2
  • Average mass183.552 Da
  • Monoisotopic mass182.983551 Da
  • ChemSpider ID10621972

More details:

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

2-Pyridinecarbonitrile, 3-chloro-5-nitro- [ACD/Index Name]
3-Chlor-5-nitro-2-pyridincarbonitril [German] [ACD/IUPAC Name]
3-Chloro-5-nitro-2-pyridinecarbonitrile [ACD/IUPAC Name]
3-Chloro-5-nitro-2-pyridinecarbonitrile [French] [ACD/IUPAC Name]
3-Chloro-5-nitropicolinonitrile
488713-30-0 [RN]
2-Pyridinecarbonitrile,3-chloro-5-nitro-
3-chloro-2-cyano-5-nitro-pyridine
3-Chloro-2-cyano-5-nitropyridine
3-chloro-5-nitropyridine-2-carbonitrile
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: 354.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.0±3.0 kJ/mol
    Flash Point: 168.4±27.9 °C
    Index of Refraction: 1.604
    Molar Refractivity: 40.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.06
    ACD/LogD (pH 5.5): 0.70
    ACD/BCF (pH 5.5): 2.01
    ACD/KOC (pH 5.5): 57.43
    ACD/LogD (pH 7.4): 0.70
    ACD/BCF (pH 7.4): 2.01
    ACD/KOC (pH 7.4): 57.43
    Polar Surface Area: 83 Å2
    Polarizability: 15.8±0.5 10-24cm3
    Surface Tension: 75.5±5.0 dyne/cm
    Molar Volume: 116.3±5.0 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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000163  (Modified Grain method)
    Subcooled liquid VP: 0.00117 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):  2364
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.665E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -8.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3251
   Biowin2 (Non-Linear Model)     :   0.2468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1208  (months      )
   Biowin4 (Primary Survey Model) :   3.2253  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0392
   Biowin6 (MITI Non-Linear Model):   0.0046
 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):  0.156 Pa (0.00117 mm Hg)
  Log Koa (Koawin est  ): 8.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-005 
       Octanol/air (Koa) model:  0.000195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000694 
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  0.0154 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0040 E-12 cm3/molecule-sec
      Half-Life =  2663.550 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  187.1
      Log Koc:  2.272 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.986E+006  hours   (1.661E+005 days)
    Half-Life from Model Lake : 4.348E+007  hours   (1.812E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00218         6.39e+004    1000       
   Water     45.2            1.44e+003    1000       
   Soil      54.7            2.88e+003    1000       
   Sediment  0.0936          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

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