ChemSpider 2D Image | MFCD00686793 | C14H11ClN2O4

MFCD00686793

  • Molecular FormulaC14H11ClN2O4
  • Average mass306.701 Da
  • Monoisotopic mass306.040741 Da
  • ChemSpider ID2119333

More details:

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

4-Chlor-N-(4-methoxy-2-nitrophenyl)benzamid [German] [ACD/IUPAC Name]
4-Chloro-N-(4-methoxy-2-nitrophenyl)benzamide [ACD/IUPAC Name]
4-Chloro-N-(4-methoxy-2-nitro-phenyl)-benzamide
4-Chloro-N-(4-méthoxy-2-nitrophényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-N-(4-methoxy-2-nitrophenyl)- [ACD/Index Name]
MFCD00686793
(4-chlorophenyl)-N-(4-methoxy-2-nitrophenyl)carboxamide
72782-26-4 [RN]

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

EU-0035569 [DBID]
ZINC04010609 [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: 400.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 195.9±28.7 °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: 3.57
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 511.18
    ACD/KOC (pH 5.5): 3022.72
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 511.11
    ACD/KOC (pH 7.4): 3022.31
    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) =  3.40

 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):  5.731
       log Kow used: 3.40 (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 :   4.62E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.028E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -9.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.124
      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  ): 13.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  3.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.884 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4223 E-12 cm3/molecule-sec
      Half-Life =     3.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.504 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 = 1.916 (BCF = 82.46)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.219E+008  hours   (9.248E+006 days)
    Half-Life from Model Lake : 2.421E+009  hours   (1.009E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.00027         75           1000       
   Water     9.4             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.629           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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