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Search term: MF = 'C_{21}H_{16}Cl_{2}N_{2}O_{3}'
ChemSpider 2D Image | 2,4-Dichloro-N-{2-[(4-methoxyphenyl)carbamoyl]phenyl}benzamide | C21H16Cl2N2O3

2,4-Dichloro-N-{2-[(4-methoxyphenyl)carbamoyl]phenyl}benzamide

  • Molecular FormulaC21H16Cl2N2O3
  • Average mass415.269 Da
  • Monoisotopic mass414.053802 Da
  • ChemSpider ID1694021

More details:

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

2,4-Dichlor-N-{2-[(4-methoxyphenyl)carbamoyl]phenyl}benzamid [German] [ACD/IUPAC Name]
2,4-Dichloro-N-{2-[(4-methoxyphenyl)carbamoyl]phenyl}benzamide [ACD/IUPAC Name]
2,4-Dichloro-N-{2-[(4-méthoxyphényl)carbamoyl]phényl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,4-dichloro-N-[2-[[(4-methoxyphenyl)amino]carbonyl]phenyl]- [ACD/Index Name]
(2,4-dichlorophenyl)-N-{2-[N-(4-methoxyphenyl)carbamoyl]phenyl}carboxamide
2,4-dichloro-N-(2-{[(4-methoxyphenyl)amino]carbonyl}phenyl)benzamide
2,4-Dichloro-N-[2-(4-methoxy-phenylcarbamoyl)-phenyl]-benzamide
2,4-dichloro-N-[2-[(4-methoxyphenyl)carbamoyl]phenyl]benzamide
824417-59-6 [RN]
MFCD03631903

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

ZINC02943453 [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: 466.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 235.9±28.7 °C
    Index of Refraction: 1.683
    Molar Refractivity: 111.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 5.10
    ACD/BCF (pH 5.5): 4436.06
    ACD/KOC (pH 5.5): 14194.30
    ACD/LogD (pH 7.4): 5.10
    ACD/BCF (pH 7.4): 4435.73
    ACD/KOC (pH 7.4): 14193.25
    Polar Surface Area: 67 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 295.1±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-014  (Modified Grain method)
    Subcooled liquid VP: 1.1E-011 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):  0.03362
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028782 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.234E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -12.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7372
   Biowin2 (Non-Linear Model)     :   0.6708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7017  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0283
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0555
 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):  1.47E-009 Pa (1.1E-011 mm Hg)
  Log Koa (Koawin est  ): 17.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+003 
       Octanol/air (Koa) model:  2.1E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2771 E-12 cm3/molecule-sec
      Half-Life =     0.441 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.287 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9277
      Log Koc:  3.967 

 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 = 3.686 (BCF = 4853)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.343E+010  hours   (3.476E+009 days)
    Half-Life from Model Lake : 9.102E+011  hours   (3.792E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       0.00238         10.6         1000       
   Water     1.64            4.32e+003    1000       
   Soil      65.7            8.64e+003    1000       
   Sediment  32.7            3.89e+004    0          
     Persistence Time: 1.16e+004 hr

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