ChemSpider 2D Image | N-(4-Methoxyphenyl)-2-nitroaniline | C13H12N2O3

N-(4-Methoxyphenyl)-2-nitroaniline

  • Molecular FormulaC13H12N2O3
  • Average mass244.246 Da
  • Monoisotopic mass244.084793 Da
  • ChemSpider ID537532

More details:

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

54381-13-4 [RN]
Benzenamine, N-(4-methoxyphenyl)-2-nitro- [ACD/Index Name]
N-(4-Methoxyphenyl)-2-nitroanilin [German] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-2-nitroaniline [ACD/IUPAC Name]
N-(4-Méthoxyphényl)-2-nitroaniline [French] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-2-nitrobenzenamine
(4-methoxyphenyl)(2-nitrophenyl)amine
(4-Methoxy-phenyl)-(2-nitro-phenyl)-amine
3-(5-oxo-1-phenyl-2-thioxo-imidazolidin-4-yl)propanamide
3-ethyl-3-methyl-2-oxo-7-phenylheptanoic acid; 2-ethyl-2-(1-oxo-2-phenylethyl)pentanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC04710641 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 387.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 188.4±23.7 °C
Index of Refraction: 1.639
Molar Refractivity: 68.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 380.34
ACD/KOC (pH 5.5): 2446.19
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 380.34
ACD/KOC (pH 7.4): 2446.19
Polar Surface Area: 67 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 191.3±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-006  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  15.42
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4873 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.36E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.628E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -6.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2244
   Biowin2 (Non-Linear Model)     :   0.0674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3557  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0984
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3208
 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):  0.00535 Pa (4.01E-005 mm Hg)
  Log Koa (Koawin est  ): 10.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000561 
       Octanol/air (Koa) model:  0.00659 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0199 
       Mackay model           :  0.043 
       Octanol/air (Koa) model:  0.345 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.9170 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.880 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1581
      Log Koc:  3.199 

 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 = 2.201 (BCF = 158.9)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.707E+005  hours   (7113 days)
    Half-Life from Model Lake : 1.862E+006  hours   (7.76E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.0262          1.76         1000       
   Water     13.4            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  1.84            8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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