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ChemSpider 2D Image | N-(4-Chloro-3-nitrophenyl)-3-methoxybenzamide | C14H11ClN2O4

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

  • Molecular FormulaC14H11ClN2O4
  • Average mass306.701 Da
  • Monoisotopic mass306.040741 Da
  • ChemSpider ID670820

More details:






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

Benzamide, N-(4-chloro-3-nitrophenyl)-3-methoxy- [ACD/Index Name]
N-(4-Chlor-3-nitrophenyl)-3-methoxybenzamid [German] [ACD/IUPAC Name]
N-(4-Chloro-3-nitrophenyl)-3-methoxybenzamide [ACD/IUPAC Name]
N-(4-Chloro-3-nitrophényl)-3-méthoxybenzamide [French] [ACD/IUPAC Name]

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

CBDivE_011154 [DBID]
EU-0001251 [DBID]
ZINC00244454 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 384.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.4±27.9 °C
Index of Refraction: 1.651
Molar Refractivity: 78.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 348.93
ACD/KOC (pH 5.5): 2299.86
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 348.92
ACD/KOC (pH 7.4): 2299.78
Polar Surface Area: 84 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 216.1±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-009  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  1.893
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3055 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.113E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -11.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4561
   Biowin2 (Non-Linear Model)     :   0.2827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0329  (months      )
   Biowin4 (Primary Survey Model) :   3.4141  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0019
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9177
 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):  1.43E-005 Pa (1.07E-007 mm Hg)
  Log Koa (Koawin est  ): 15.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.884 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2104 E-12 cm3/molecule-sec
      Half-Life =     1.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.571 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.914 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  492.8
      Log Koc:  2.693 

 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 = 2.350 (BCF = 223.9)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.86E+009  hours   (2.025E+008 days)
    Half-Life from Model Lake : 5.301E+010  hours   (2.209E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       1.19e-005       25.2         1000       
   Water     8.54            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.32            1.3e+004     0          
     Persistence Time: 2.92e+003 hr




                    

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