ChemSpider 2D Image | N-[1-(2-Furylmethyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]-4-methoxybenzamide | C24H23F3N2O5

N-[1-(2-Furylmethyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]-4-methoxybenzamide

  • Molecular FormulaC24H23F3N2O5
  • Average mass476.445 Da
  • Monoisotopic mass476.155914 Da
  • ChemSpider ID3038412

More details:

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

Benzamide, N-[1-(2-furanylmethyl)-2,3,4,5,6,7-hexahydro-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-1H-indol-3-yl]-4-methoxy- [ACD/Index Name]
N-[1-(2-Furylmethyl)-6,6-dimethyl-2,4-dioxo-3-(trifluormethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]-4-methoxybenzamid [German] [ACD/IUPAC Name]
N-[1-(2-Furylmethyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]-4-methoxybenzamide [ACD/IUPAC Name]
N-[1-(2-Furylméthyl)-6,6-diméthyl-2,4-dioxo-3-(trifluorométhyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]-4-méthoxybenzamide [French] [ACD/IUPAC Name]
606924-27-0 [RN]
N-[1-(furan-2-ylmethyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]-4-methoxybenzamide
N-[1-(furan-2-ylmethyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-methoxybenzamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 639.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.4±3.0 kJ/mol
    Flash Point: 340.3±31.5 °C
    Index of Refraction: 1.582
    Molar Refractivity: 114.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.52
    ACD/LogD (pH 5.5): 3.80
    ACD/BCF (pH 5.5): 454.38
    ACD/KOC (pH 5.5): 2777.80
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 431.24
    ACD/KOC (pH 7.4): 2636.30
    Polar Surface Area: 89 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 52.2±5.0 dyne/cm
    Molar Volume: 342.2±5.0 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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.55E-014  (Modified Grain method)
    Subcooled liquid VP: 3.64E-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):  2.378
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3248 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.254E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -12.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1915
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0200  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0448  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0908
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3361
 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):  4.85E-009 Pa (3.64E-011 mm Hg)
  Log Koa (Koawin est  ): 15.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  618 
       Octanol/air (Koa) model:  2.06E+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 = 186.6432 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.688 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  6.298E+004
      Log Koc:  4.799 

 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 = 1.671 (BCF = 46.84)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.651E+011  hours   (1.521E+010 days)
    Half-Life from Model Lake : 3.983E+012  hours   (1.66E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.000311        1.3          1000       
   Water     6.42            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  0.222           3.89e+004    0          
     Persistence Time: 6.62e+003 hr

    Click to predict properties on the Chemicalize site


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