Found 1 result

Search term: UBDOIXKMXCICLP-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 4-Acetamido-N-(2-benzoyl-4-chlorophenyl)benzamide | C22H17ClN2O3

4-Acetamido-N-(2-benzoyl-4-chlorophenyl)benzamide

  • Molecular FormulaC22H17ClN2O3
  • Average mass392.835 Da
  • Monoisotopic mass392.092773 Da
  • ChemSpider ID1141298

More details:

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

4-(acetylamino)-N-(2-benzoyl-4-chlorophenyl)benzamide
4-Acetamido-N-(2-benzoyl-4-chlorophenyl)benzamide [ACD/IUPAC Name]
4-Acétamido-N-(2-benzoyl-4-chlorophényl)benzamide [French] [ACD/IUPAC Name]
4-Acetamido-N-(2-benzoyl-4-chlorphenyl)benzamid [German] [ACD/IUPAC Name]
Benzamide, 4-(acetylamino)-N-(2-benzoyl-4-chlorophenyl)- [ACD/Index Name]
348615-08-7 [RN]
4-(acetylamino)-N-[4-chloro-2-(phenylcarbonyl)phenyl]benzamide
4-Acetylamino-N-(2-benzoyl-4-chloro-phenyl)-benzamide
MFCD01185984
N-(2-BENZOYL-4-CHLOROPHENYL)-4-ACETAMIDOBENZAMIDE

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

ZINC01206823 [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: 581.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 305.3±30.1 °C
    Index of Refraction: 1.677
    Molar Refractivity: 109.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.99
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1173.02
    ACD/KOC (pH 5.5): 5477.81
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1173.00
    ACD/KOC (pH 7.4): 5477.75
    Polar Surface Area: 75 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 58.5±3.0 dyne/cm
    Molar Volume: 291.5±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-014  (Modified Grain method)
    Subcooled liquid VP: 8.89E-012 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):  0.6355
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35187 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.244E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -13.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9333
   Biowin2 (Non-Linear Model)     :   0.8951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0155  (months      )
   Biowin4 (Primary Survey Model) :   3.5091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0196
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1004
 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):  1.19E-009 Pa (8.89E-012 mm Hg)
  Log Koa (Koawin est  ): 17.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E+003 
       Octanol/air (Koa) model:  2.32E+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 =  16.5030 E-12 cm3/molecule-sec
      Half-Life =     0.648 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.777 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    :  5388
      Log Koc:  3.731 

 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 = 1.821 (BCF = 66.16)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.96E+012  hours   (8.167E+010 days)
    Half-Life from Model Lake : 2.138E+013  hours   (8.91E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.000518        15.6         1000       
   Water     7.96            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  5.67            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement