ChemSpider 2D Image | 3-Chloro-N-(4-nitrophenyl)-N-phenylaniline | C18H13ClN2O2

3-Chloro-N-(4-nitrophenyl)-N-phenylaniline

  • Molecular FormulaC18H13ClN2O2
  • Average mass324.761 Da
  • Monoisotopic mass324.066559 Da
  • ChemSpider ID546840

More details:

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

3-Chlor-N-(4-nitrophenyl)-N-phenylanilin [German] [ACD/IUPAC Name]
3-Chloro-N-(4-nitrophenyl)-N-phenylaniline [ACD/IUPAC Name]
3-Chloro-N-(4-nitrophényl)-N-phénylaniline [French] [ACD/IUPAC Name]
Benzenamine, 3-chloro-N-(4-nitrophenyl)-N-phenyl- [ACD/Index Name]
N-(3-Chlorophenyl)-N-(4-nitrophenyl)aniline
N-(3-Chlorophenyl)-N-(4-nitrophenyl)-N-phenylamine
(3-chlorophenyl)(4-nitrophenyl)phenylamine
170162-35-3 [RN]
BENZENAMINE,3-CHLORO-N-(4-NITROPHENYL)-N-PHENYL-
N-(3-CHLOROPHENYL)-4-NITRO-N-PHENYLANILINE

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

ZINC03878659 [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: 483.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 246.0±24.6 °C
Index of Refraction: 1.672
Molar Refractivity: 91.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.74
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 16278.33
ACD/KOC (pH 5.5): 35996.29
ACD/LogD (pH 7.4): 5.84
ACD/BCF (pH 7.4): 16278.33
ACD/KOC (pH 7.4): 35996.29
Polar Surface Area: 49 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 244.4±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) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-008  (Modified Grain method)
    Subcooled liquid VP: 8.47E-007 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):  0.0547
       log Kow used: 6.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0086235 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.578E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  -6.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0283
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8725  (months      )
   Biowin4 (Primary Survey Model) :   2.8223  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4135
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8775
 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):  0.000113 Pa (8.47E-007 mm Hg)
  Log Koa (Koawin est  ): 12.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0266 
       Octanol/air (Koa) model:  0.479 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.49 
       Mackay model           :  0.68 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.585 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.387E+005
      Log Koc:  5.142 

 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 = 3.993 (BCF = 9847)
       log Kow used: 6.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.678E+004  hours   (2783 days)
    Half-Life from Model Lake : 7.287E+005  hours   (3.036E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.54  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.77  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       0.0128          1.28         1000       
   Water     2.64            1.44e+003    1000       
   Soil      38              2.88e+003    1000       
   Sediment  59.4            1.3e+004     0          
     Persistence Time: 4.09e+003 hr

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