ChemSpider 2D Image | 5-Chloro-2-nitro-N-(3-pyridinylmethyl)aniline | C12H10ClN3O2

5-Chloro-2-nitro-N-(3-pyridinylmethyl)aniline

  • Molecular FormulaC12H10ClN3O2
  • Average mass263.680 Da
  • Monoisotopic mass263.046143 Da
  • ChemSpider ID2174519

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

3-Pyridinemethanamine, N-(5-chloro-2-nitrophenyl)- [ACD/Index Name]
5-Chlor-2-nitro-N-(3-pyridinylmethyl)anilin [German] [ACD/IUPAC Name]
5-Chloro-2-nitro-N-(3-pyridinylmethyl)aniline [ACD/IUPAC Name]
5-Chloro-2-nitro-N-(3-pyridinylméthyl)aniline [French] [ACD/IUPAC Name]
5-chloro-2-nitro-N-(pyridin-3-ylmethyl)aniline
(5-chloro-2-nitrophenyl)(3-pyridinylmethyl)amine
(5-chloro-2-nitrophenyl)(3-pyridylmethyl)amine
3-({5-chloro-2-nitroanilino}methyl)pyridine
347355-91-3 [RN]
5-CHLORO-2-NITRO-N-[(PYRIDIN-3-YL)METHYL]ANILINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/15543015 [DBID]
ZINC04310929 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 444.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 222.8±27.3 °C
    Index of Refraction: 1.672
    Molar Refractivity: 69.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 172.98
    ACD/KOC (pH 5.5): 1309.14
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 213.88
    ACD/KOC (pH 7.4): 1618.72
    Polar Surface Area: 71 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 62.1±3.0 dyne/cm
    Molar Volume: 186.6±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.96E-007  (Modified Grain method)
    Subcooled liquid VP: 2.06E-005 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):  1367
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  231.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.528E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -8.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2538
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8912  (months      )
   Biowin4 (Primary Survey Model) :   3.0665  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4431
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0924
 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):  0.00275 Pa (2.06E-005 mm Hg)
  Log Koa (Koawin est  ): 11.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  0.161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.038 
       Mackay model           :  0.0804 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3560 E-12 cm3/molecule-sec
      Half-Life =     0.801 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0592 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4986
      Log Koc:  3.698 

 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 = 1.520 (BCF = 33.08)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.359E+007  hours   (1.4E+006 days)
    Half-Life from Model Lake : 3.665E+008  hours   (1.527E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       0.000154        19.2         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.215           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

    Click to predict properties on the Chemicalize site


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