ChemSpider 2D Image | N-(4-Acetamidophenyl)-5-(2-chlorophenyl)-2-methyl-3-furamide | C20H17ClN2O3

N-(4-Acetamidophenyl)-5-(2-chlorophenyl)-2-methyl-3-furamide

  • Molecular FormulaC20H17ClN2O3
  • Average mass368.814 Da
  • Monoisotopic mass368.092773 Da
  • ChemSpider ID4993003

More details:

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

3-Furancarboxamide, N-[4-(acetylamino)phenyl]-5-(2-chlorophenyl)-2-methyl- [ACD/Index Name]
N-(4-Acetamidophenyl)-5-(2-chlorophenyl)-2-methyl-3-furamide [ACD/IUPAC Name]
N-(4-Acétamidophényl)-5-(2-chlorophényl)-2-méthyl-3-furamide [French] [ACD/IUPAC Name]
N-(4-Acetamidophenyl)-5-(2-chlorphenyl)-2-methyl-3-furamid [German] [ACD/IUPAC Name]
5-(2-Chloro-phenyl)-2-methyl-furan-3-carboxylic acid (4-acetylamino-phenyl)-amide
5-(2-chlorophenyl)-N-(4-acetamidophenyl)-2-methylfuran-3-carboxamide
875285-88-4 [RN]
N-(4-acetamidophenyl)-5-(2-chlorophenyl)-2-methylfuran-3-carboxamide
N-[4-(acetylamino)phenyl]-5-(2-chlorophenyl)-2-methylfuran-3-carboxamide

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

ASN 12654952 [DBID]
ZINC05032925 [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: 511.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 263.0±30.1 °C
    Index of Refraction: 1.653
    Molar Refractivity: 101.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 182.38
    ACD/KOC (pH 5.5): 1445.44
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 182.39
    ACD/KOC (pH 7.4): 1445.55
    Polar Surface Area: 71 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 277.7±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-013  (Modified Grain method)
    Subcooled liquid VP: 5.05E-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):  1.409
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.092612 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.409E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -11.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8645
   Biowin2 (Non-Linear Model)     :   0.8476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9943  (months      )
   Biowin4 (Primary Survey Model) :   3.4926  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0098
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0122
 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):  6.73E-009 Pa (5.05E-011 mm Hg)
  Log Koa (Koawin est  ): 15.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  446 
       Octanol/air (Koa) model:  582 
   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 =  34.5075 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.801E+004
      Log Koc:  4.447 

 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 = 2.482 (BCF = 303.2)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.089E+009  hours   (3.371E+008 days)
    Half-Life from Model Lake : 8.825E+010  hours   (3.677E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.0175          7.44         1000       
   Water     8.76            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  3.6             1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement