ChemSpider 2D Image | N-(2-Methoxy-5-nitrophenyl)-4-biphenylcarboxamide | C20H16N2O4

N-(2-Methoxy-5-nitrophenyl)-4-biphenylcarboxamide

  • Molecular FormulaC20H16N2O4
  • Average mass348.352 Da
  • Monoisotopic mass348.110992 Da
  • ChemSpider ID604429

More details:






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

[1,1'-Biphenyl]-4-carboxamide, N-(2-methoxy-5-nitrophenyl)- [ACD/Index Name]
N-(2-Methoxy-5-nitrophenyl)-4-biphenylcarboxamid [German] [ACD/IUPAC Name]
N-(2-Methoxy-5-nitrophenyl)-4-biphenylcarboxamide [ACD/IUPAC Name]
N-(2-Méthoxy-5-nitrophényl)-4-biphénylcarboxamide [French] [ACD/IUPAC Name]
306324-97-0 [RN]
AC1LEWRS
AGN-PC-0JV1CA
ARONIS017166
Biphenyl-4-carboxylic acid (2-methoxy-5-nitro-phenyl)-amide
C20H16N2O4
More...

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

AN-329/11450289 [DBID]
EU-0002215 [DBID]
ZINC00066062 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 475.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 241.1±28.7 °C
Index of Refraction: 1.653
Molar Refractivity: 98.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1564.47
ACD/KOC (pH 5.5): 6731.71
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1564.41
ACD/KOC (pH 7.4): 6731.45
Polar Surface Area: 84 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 269.4±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-012  (Modified Grain method)
    Subcooled liquid VP: 1.02E-009 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):  0.3583
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048597 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.371E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -12.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7468
   Biowin2 (Non-Linear Model)     :   0.9082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1694  (months      )
   Biowin4 (Primary Survey Model) :   3.5242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0909
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7744
 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):  1.36E-007 Pa (1.02E-009 mm Hg)
  Log Koa (Koawin est  ): 16.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.1 
       Octanol/air (Koa) model:  9.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7107 E-12 cm3/molecule-sec
      Half-Life =     1.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.735 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.149E+004
      Log Koc:  4.060 

 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 = 2.778 (BCF = 600.1)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.99E+010  hours   (2.079E+009 days)
    Half-Life from Model Lake : 5.443E+011  hours   (2.268E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.000134        29.5         1000       
   Water     7.63            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  7.89            1.3e+004     0          
     Persistence Time: 3.1e+003 hr




                    

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