ChemSpider 2D Image | 4-Methoxy-N-{2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}benzamide | C20H19F3N2O3

4-Methoxy-N-{2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}benzamide

  • Molecular FormulaC20H19F3N2O3
  • Average mass392.372 Da
  • Monoisotopic mass392.134766 Da
  • ChemSpider ID536892

More details:

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

4-Methoxy-N-{2-[2-methyl-5-(trifluormethoxy)-1H-indol-3-yl]ethyl}benzamid [German] [ACD/IUPAC Name]
4-Methoxy-N-{2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}benzamide [ACD/IUPAC Name]
4-Méthoxy-N-{2-[2-méthyl-5-(trifluorométhoxy)-1H-indol-3-yl]éthyl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-methoxy-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]- [ACD/Index Name]
(4-methoxyphenyl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carboxamide
4-Methoxy-N-(2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl)benzamide
4-Methoxy-N-[2-(2-methyl-5-trifluoromethoxy-1H-indol-3-yl)-ethyl]-benzamide

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

ZERO/003259 [DBID]
ZINC00970213 [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: 560.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.8±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 99.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 724.28
ACD/KOC (pH 5.5): 3879.03
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 724.28
ACD/KOC (pH 7.4): 3879.03
Polar Surface Area: 63 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 300.1±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-011  (Modified Grain method)
    Subcooled liquid VP: 3.49E-009 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):  0.1393
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.054138 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.302E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -12.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6236
   Biowin2 (Non-Linear Model)     :   0.5273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4990  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2298  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2071
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5909
 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):  4.65E-007 Pa (3.49E-009 mm Hg)
  Log Koa (Koawin est  ): 18.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.45 
       Octanol/air (Koa) model:  3.18E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.4275 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.163E+005
      Log Koc:  5.066 

 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 = 3.257 (BCF = 1809)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.444E+011  hours   (1.851E+010 days)
    Half-Life from Model Lake : 4.847E+012  hours   (2.02E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       1.4e-006        1.13         1000       
   Water     2.66            4.32e+003    1000       
   Soil      79.8            8.64e+003    1000       
   Sediment  17.5            3.89e+004    0          
     Persistence Time: 9.85e+003 hr

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