ChemSpider 2D Image | 2,6-Dichloro-3-methyl-5-nitropyridine | C6H4Cl2N2O2

2,6-Dichloro-3-methyl-5-nitropyridine

  • Molecular FormulaC6H4Cl2N2O2
  • Average mass207.014 Da
  • Monoisotopic mass205.964981 Da
  • ChemSpider ID10622065

More details:

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

2,6-Dichlor-3-methyl-5-nitropyridin [German] [ACD/IUPAC Name]
2,6-Dichloro-3-methyl-5-nitropyridine [ACD/IUPAC Name]
2,6-Dichloro-3-méthyl-5-nitropyridine [French] [ACD/IUPAC Name]
58596-88-6 [RN]
Pyridine, 2,6-dichloro-3-methyl-5-nitro- [ACD/Index Name]
[58596-88-6] [RN]
2 6-dichloro-3-methyl-5-nitropyridine
2,6-dichloro-3-methyl-5-nitro-pyridine
AG-I-03401
AGN-PC-0NIAI0
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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: 1.5±0.1 g/cm3
    Boiling Point: 323.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.3±3.0 kJ/mol
    Flash Point: 149.5±26.5 °C
    Index of Refraction: 1.591
    Molar Refractivity: 45.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 40.59
    ACD/KOC (pH 5.5): 493.11
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 40.59
    ACD/KOC (pH 7.4): 493.11
    Polar Surface Area: 59 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 134.7±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00071  (Modified Grain method)
    Subcooled liquid VP: 0.00354 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):  130.4
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  262.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.71E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.483E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -2.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1208
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8699  (months      )
   Biowin4 (Primary Survey Model) :   3.0227  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0628
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0087
 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):  0.472 Pa (0.00354 mm Hg)
  Log Koa (Koawin est  ): 5.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.36E-006 
       Octanol/air (Koa) model:  2.58E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00023 
       Mackay model           :  0.000508 
       Octanol/air (Koa) model:  2.07E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1432 E-12 cm3/molecule-sec
      Half-Life =    74.695 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000369 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  844.8
      Log Koc:  2.927 

 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 = 1.193 (BCF = 15.6)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.71E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.02  hours
    Half-Life from Model Lake :      273.6  hours   (11.4 days)

 Removal In Wastewater Treatment:
    Total removal:               6.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.82  percent
    Total to Air:                3.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.62            1.79e+003    1000       
   Water     19.6            1.44e+003    1000       
   Soil      75.6            2.88e+003    1000       
   Sediment  0.156           1.3e+004     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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