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ChemSpider 2D Image | N-(3-Chloro-4-methylphenyl)-5-nitro-2-pyridinamine | C12H10ClN3O2

N-(3-Chloro-4-methylphenyl)-5-nitro-2-pyridinamine

  • Molecular FormulaC12H10ClN3O2
  • Average mass263.680 Da
  • Monoisotopic mass263.046143 Da
  • ChemSpider ID2398525

More details:

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

2-Pyridinamine, N-(3-chloro-4-methylphenyl)-5-nitro- [ACD/Index Name]
N-(3-Chlor-4-methylphenyl)-5-nitro-2-pyridinamin [German] [ACD/IUPAC Name]
N-(3-Chloro-4-methylphenyl)-5-nitro-2-pyridinamine [ACD/IUPAC Name]
N-(3-Chloro-4-méthylphényl)-5-nitro-2-pyridinamine [French] [ACD/IUPAC Name]
(3-Chloro-4-methyl-phenyl)-(5-nitro-pyridin-2-yl)-amine
N-(3-chloro-4-methylphenyl)-5-nitropyridin-2-amine

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

BAS 03293848 [DBID]
ZINC04739850 [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: 413.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 203.6±28.7 °C
Index of Refraction: 1.664
Molar Refractivity: 70.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 901.94
ACD/KOC (pH 5.5): 4538.27
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 902.12
ACD/KOC (pH 7.4): 4539.18
Polar Surface Area: 71 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 188.8±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.34E-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):  3.961
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.181E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -9.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1991
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8163  (months      )
   Biowin4 (Primary Survey Model) :   2.9979  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3542
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3614
 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  ): 14.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  28.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.038 
       Mackay model           :  0.0804 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.9922 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.987 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    :  5827
      Log Koc:  3.765 

 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 = 2.636 (BCF = 432.2)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.141E+008  hours   (8.922E+006 days)
    Half-Life from Model Lake : 2.336E+009  hours   (9.733E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       2.1e-005        1.97         1000       
   Water     8.01            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  5.31            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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