ChemSpider 2D Image | N-(3-{[2-(4-Chlorophenoxy)-2-methylpropanoyl]amino}-4-methoxyphenyl)-2-furamide | C22H21ClN2O5

N-(3-{[2-(4-Chlorophenoxy)-2-methylpropanoyl]amino}-4-methoxyphenyl)-2-furamide

  • Molecular FormulaC22H21ClN2O5
  • Average mass428.866 Da
  • Monoisotopic mass428.113892 Da
  • ChemSpider ID1057061

More details:

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

2-Furancarboxamide, N-[3-[[2-(4-chlorophenoxy)-2-methyl-1-oxopropyl]amino]-4-methoxyphenyl]- [ACD/Index Name]
N-(3-{[2-(4-Chlorophenoxy)-2-methylpropanoyl]amino}-4-methoxyphenyl)-2-furamide [ACD/IUPAC Name]
N-(3-{[2-(4-Chlorophénoxy)-2-méthylpropanoyl]amino}-4-méthoxyphényl)-2-furamide [French] [ACD/IUPAC Name]
N-(3-{[2-(4-chlorophenoxy)-2-methylpropanoyl]amino}-4-methoxyphenyl)furan-2-carboxamide
N-(3-{[2-(4-Chlorphenoxy)-2-methylpropanoyl]amino}-4-methoxyphenyl)-2-furamid [German] [ACD/IUPAC Name]
838607-68-4 [RN]
Furan-2-carboxylic acid {3-[2-(4-chloro-phenoxy)-2-methyl-propionylamino]-4-methoxy-phenyl}-amide
N-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-methoxyphenyl]furan-2-carboxamide
N-{3-[2-(4-CHLOROPHENOXY)-2-METHYLPROPANAMIDO]-4-METHOXYPHENYL}FURAN-2-CARBOXAMIDE
UFXQDGLLCJCKHJ-UHFFFAOYSA-N

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

NCGC00102553-01 [DBID]
ZINC01070199 [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: 534.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.1±30.1 °C
    Index of Refraction: 1.630
    Molar Refractivity: 114.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.75
    ACD/LogD (pH 5.5): 4.73
    ACD/BCF (pH 5.5): 2305.39
    ACD/KOC (pH 5.5): 8884.56
    ACD/LogD (pH 7.4): 4.73
    ACD/BCF (pH 7.4): 2305.57
    ACD/KOC (pH 7.4): 8885.24
    Polar Surface Area: 90 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 321.6±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-014  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  1.427
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.054149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.024E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -12.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8611
   Biowin2 (Non-Linear Model)     :   0.9552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6080  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4753  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2372
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8732
 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):  1.83E-009 Pa (1.37E-011 mm Hg)
  Log Koa (Koawin est  ): 16.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+003 
       Octanol/air (Koa) model:  5.61E+003 
   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 = 113.4827 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.131 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    :  1.386E+004
      Log Koc:  4.142 

 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 = 2.142 (BCF = 138.6)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.314E+011  hours   (9.641E+009 days)
    Half-Life from Model Lake : 2.524E+012  hours   (1.052E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.00108         2.26         1000       
   Water     4.56            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.842           3.89e+004    0          
     Persistence Time: 7.55e+003 hr

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