ChemSpider 2D Image | N-{4-[(2-Chloro-4-methylbenzoyl)amino]-2-methylphenyl}-2-furamide | C20H17ClN2O3

N-{4-[(2-Chloro-4-methylbenzoyl)amino]-2-methylphenyl}-2-furamide

  • Molecular FormulaC20H17ClN2O3
  • Average mass368.814 Da
  • Monoisotopic mass368.092773 Da
  • ChemSpider ID922114

More details:

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

2-Furancarboxamide, N-[4-[(2-chloro-4-methylbenzoyl)amino]-2-methylphenyl]- [ACD/Index Name]
N-{4-[(2-Chlor-4-methylbenzoyl)amino]-2-methylphenyl}-2-furamid [German] [ACD/IUPAC Name]
N-{4-[(2-Chloro-4-methylbenzoyl)amino]-2-methylphenyl}-2-furamide [ACD/IUPAC Name]
N-{4-[(2-Chloro-4-méthylbenzoyl)amino]-2-méthylphényl}-2-furamide [French] [ACD/IUPAC Name]
625405-95-0 [RN]
Furan-2-carboxylic acid [4-(2-chloro-4-methyl-benzoylamino)-2-methyl-phenyl]-amide
N-(4-{[(2-chloro-4-methylphenyl)carbonyl]amino}-2-methylphenyl)furan-2-carboxamide
N-[4-(2-CHLORO-4-METHYLBENZAMIDO)-2-METHYLPHENYL]FURAN-2-CARBOXAMIDE
N-[4-[(2-chloro-4-methylbenzoyl)amino]-2-methylphenyl]furan-2-carboxamide

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

BAS 05897048 [DBID]
ZINC00796184 [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: 407.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 200.0±28.7 °C
    Index of Refraction: 1.668
    Molar Refractivity: 102.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 3.94
    ACD/BCF (pH 5.5): 580.15
    ACD/KOC (pH 5.5): 3309.17
    ACD/LogD (pH 7.4): 3.94
    ACD/BCF (pH 7.4): 580.25
    ACD/KOC (pH 7.4): 3309.76
    Polar Surface Area: 71 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 56.2±3.0 dyne/cm
    Molar Volume: 274.5±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-013  (Modified Grain method)
    Subcooled liquid VP: 1.18E-010 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):  3.267
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025981 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.318E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -10.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9192
   Biowin2 (Non-Linear Model)     :   0.9083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9194  (months      )
   Biowin4 (Primary Survey Model) :   3.4241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0312
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3044
 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):  1.57E-008 Pa (1.18E-010 mm Hg)
  Log Koa (Koawin est  ): 14.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  191 
       Octanol/air (Koa) model:  76.2 
   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 =  57.4123 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.236 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    :  1.144E+004
      Log Koc:  4.059 

 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 = 2.152 (BCF = 142.1)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.847E+009  hours   (1.186E+008 days)
    Half-Life from Model Lake : 3.105E+010  hours   (1.294E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.0196          4.47         1000       
   Water     9.7             1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  1.38            1.3e+004     0          
     Persistence Time: 2.56e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement