ChemSpider 2D Image | 3-Chloro-N-methyl-5-nitro-2-pyridinamine | C6H6ClN3O2

3-Chloro-N-methyl-5-nitro-2-pyridinamine

  • Molecular FormulaC6H6ClN3O2
  • Average mass187.584 Da
  • Monoisotopic mass187.014847 Da
  • ChemSpider ID16136678

More details:

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

11435131 [Beilstein]
2-Pyridinamine, 3-chloro-N-methyl-5-nitro- [ACD/Index Name]
3-Chlor-N-methyl-5-nitro-2-pyridinamin [German] [ACD/IUPAC Name]
3-Chloro-N-methyl-5-nitro-2-pyridinamine [ACD/IUPAC Name]
3-Chloro-N-méthyl-5-nitro-2-pyridinamine [French] [ACD/IUPAC Name]
N-(3-Chloro-5-nitro-2-pyridinyl)-N-methylamine
T6NJ BM1 CG ENW [WLN]
(3-Chloro-5-nitro(2-pyridyl))methylamine
813424-10-1 [RN]
95%
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 302.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.3±3.0 kJ/mol
    Flash Point: 136.8±27.9 °C
    Index of Refraction: 1.641
    Molar Refractivity: 45.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.19
    ACD/KOC (pH 5.5): 350.41
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.19
    ACD/KOC (pH 7.4): 350.42
    Polar Surface Area: 71 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 60.9±3.0 dyne/cm
    Molar Volume: 125.9±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00052  (Modified Grain method)
    Subcooled liquid VP: 0.00288 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):  786.7
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44880 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.632E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -9.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2175
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0593  (months      )
   Biowin4 (Primary Survey Model) :   3.1763  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2017
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3126
 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):  0.384 Pa (0.00288 mm Hg)
  Log Koa (Koawin est  ): 11.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E-006 
       Octanol/air (Koa) model:  0.0494 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000282 
       Mackay model           :  0.000625 
       Octanol/air (Koa) model:  0.798 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3021 E-12 cm3/molecule-sec
      Half-Life =     8.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    98.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000453 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.9
      Log Koc:  2.093 

 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 = 0.930 (BCF = 8.51)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.012E+007  hours   (2.088E+006 days)
    Half-Life from Model Lake : 5.467E+008  hours   (2.278E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.000109        197          1000       
   Water     20.7            1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 2.01e+003 hr

    Click to predict properties on the Chemicalize site


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