ChemSpider 2D Image | N-[4-(4-Chlorophenoxy)phenyl]-3,4-dimethoxybenzamide | C21H18ClNO4

N-[4-(4-Chlorophenoxy)phenyl]-3,4-dimethoxybenzamide

  • Molecular FormulaC21H18ClNO4
  • Average mass383.825 Da
  • Monoisotopic mass383.092438 Da
  • ChemSpider ID899219

More details:

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

Benzamide, N-[4-(4-chlorophenoxy)phenyl]-3,4-dimethoxy- [ACD/Index Name]
N-[4-(4-Chlorophenoxy)phenyl]-3,4-dimethoxybenzamide [ACD/IUPAC Name]
N-[4-(4-Chlorophénoxy)phényl]-3,4-diméthoxybenzamide [French] [ACD/IUPAC Name]
N-[4-(4-Chlorphenoxy)phenyl]-3,4-dimethoxybenzamid [German] [ACD/IUPAC Name]
347339-16-6 [RN]
AC1LKR5H
AGN-PC-0JZTGL
AKOS002340886
HQNDOGMBQALQFV-UHFFFAOYSA-N
MCULE-2518342403
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/40887892 [DBID]
ZINC00724605 [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: 465.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.4±28.7 °C
    Index of Refraction: 1.624
    Molar Refractivity: 105.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.37
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2689.71
    ACD/KOC (pH 5.5): 9921.53
    ACD/LogD (pH 7.4): 4.82
    ACD/BCF (pH 7.4): 2689.69
    ACD/KOC (pH 7.4): 9921.44
    Polar Surface Area: 57 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 298.8±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-011  (Modified Grain method)
    Subcooled liquid VP: 2.53E-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):  0.1891
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026491 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.033E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -11.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9883
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9158  (months      )
   Biowin4 (Primary Survey Model) :   3.5654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3799
   Biowin6 (MITI Non-Linear Model):   0.0718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8089
 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):  3.37E-007 Pa (2.53E-009 mm Hg)
  Log Koa (Koawin est  ): 16.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89 
       Octanol/air (Koa) model:  9.73E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7531 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.314 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.076E+004
      Log Koc:  4.317 

 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 = 3.185 (BCF = 1532)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.655E+010  hours   (6.897E+008 days)
    Half-Life from Model Lake : 1.806E+011  hours   (7.524E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.000143        8.63         1000       
   Water     5.96            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  20.3            1.3e+004     0          
     Persistence Time: 3.56e+003 hr

    Click to predict properties on the Chemicalize site


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