ChemSpider 2D Image | N-(3-{[2-(4-Chlorophenoxy)-2-methylpropanoyl]amino}-4-methylphenyl)-2-furamide | C22H21ClN2O4

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

  • Molecular FormulaC22H21ClN2O4
  • Average mass412.866 Da
  • Monoisotopic mass412.118988 Da
  • ChemSpider ID2413320

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-methylphenyl]- [ACD/Index Name]
N-(3-{[2-(4-Chlorophenoxy)-2-methylpropanoyl]amino}-4-methylphenyl)-2-furamide [ACD/IUPAC Name]
N-(3-{[2-(4-Chlorophénoxy)-2-méthylpropanoyl]amino}-4-méthylphényl)-2-furamide [French] [ACD/IUPAC Name]
N-(3-{[2-(4-chlorophenoxy)-2-methylpropanoyl]amino}-4-methylphenyl)furan-2-carboxamide
N-(3-{[2-(4-Chlorphenoxy)-2-methylpropanoyl]amino}-4-methylphenyl)-2-furamid [German] [ACD/IUPAC Name]
876899-38-6 [RN]
AC1MKQUH
AGN-PC-0KPZWU
AP-970/43375488
Furan-2-carboxylic acid {3-[2-(4-chloro-phenoxy)-2-methyl-propionylamino]-4-methyl-phenyl}-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12288344 [DBID]
ZINC04488154 [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: 522.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 269.8±30.1 °C
    Index of Refraction: 1.637
    Molar Refractivity: 112.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 5.00
    ACD/BCF (pH 5.5): 3732.91
    ACD/KOC (pH 5.5): 12544.68
    ACD/LogD (pH 7.4): 5.00
    ACD/BCF (pH 7.4): 3733.05
    ACD/KOC (pH 7.4): 12545.17
    Polar Surface Area: 81 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 313.9±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-014  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  0.7179
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.767E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -11.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7915
   Biowin2 (Non-Linear Model)     :   0.8341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6267  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1306
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3434
 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):  3.77E-009 Pa (2.83E-011 mm Hg)
  Log Koa (Koawin est  ): 15.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  795 
       Octanol/air (Koa) model:  889 
   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 = 141.3207 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.908 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    :  3.155E+004
      Log Koc:  4.499 

 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 = 2.501 (BCF = 316.8)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  9.77E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.218E+010  hours   (5.074E+008 days)
    Half-Life from Model Lake : 1.328E+011  hours   (5.535E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.00598         1.82         1000       
   Water     4.68            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  3.05            3.89e+004    0          
     Persistence Time: 6.54e+003 hr

    Click to predict properties on the Chemicalize site


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