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Search term: MF = 'C_{21}H_{18}ClF_{3}N_{2}O_{3}'
ChemSpider 2D Image | 2-{[2-Chloro-6-(trifluoromethyl)phenyl]amino}-2-oxoethyl 4-(1H-indol-3-yl)butanoate | C21H18ClF3N2O3

2-{[2-Chloro-6-(trifluoromethyl)phenyl]amino}-2-oxoethyl 4-(1H-indol-3-yl)butanoate

  • Molecular FormulaC21H18ClF3N2O3
  • Average mass438.827 Da
  • Monoisotopic mass438.095795 Da
  • ChemSpider ID4031522

More details:

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

1H-Indole-3-butanoic acid, 2-[[2-chloro-6-(trifluoromethyl)phenyl]amino]-2-oxoethyl ester [ACD/Index Name]
2-{[2-Chlor-6-(trifluormethyl)phenyl]amino}-2-oxoethyl-4-(1H-indol-3-yl)butanoat [German] [ACD/IUPAC Name]
2-{[2-Chloro-6-(trifluoromethyl)phenyl]amino}-2-oxoethyl 4-(1H-indol-3-yl)butanoate [ACD/IUPAC Name]
4-(1H-Indol-3-yl)butanoate de 2-{[2-chloro-6-(trifluorométhyl)phényl]amino}-2-oxoéthyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 609.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 322.1±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1354.16
ACD/KOC (pH 5.5): 6070.83
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1353.82
ACD/KOC (pH 7.4): 6069.27
Polar Surface Area: 71 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 310.6±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-012  (Modified Grain method)
    Subcooled liquid VP: 5.13E-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):  0.3212
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0086672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.883E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -12.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2748
   Biowin2 (Non-Linear Model)     :   0.0277
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5210  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1407  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0936
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7695
 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):  6.84E-008 Pa (5.13E-010 mm Hg)
  Log Koa (Koawin est  ): 16.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.9 
       Octanol/air (Koa) model:  9.18E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.7675 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.018E+005
      Log Koc:  5.305 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.540E-001  L/mol-sec
  Kb Half-Life at pH 8:      52.081  days   
  Kb Half-Life at pH 7:       1.426  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.669 (BCF = 467)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.812E+010  hours   (3.255E+009 days)
    Half-Life from Model Lake : 8.522E+011  hours   (3.551E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       7.14e-005       1.25         1000       
   Water     3.71            4.32e+003    1000       
   Soil      92.1            8.64e+003    1000       
   Sediment  4.21            3.89e+004    0          
     Persistence Time: 8.41e+003 hr

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