ChemSpider 2D Image | 5-Chloro-3-{[(3-methylbutanoyl)oxy]imino}-1-[3-(trifluoromethyl)benzyl]-1,3-dihydro-2H-indol-2-one | C21H18ClF3N2O3

5-Chloro-3-{[(3-methylbutanoyl)oxy]imino}-1-[3-(trifluoromethyl)benzyl]-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC21H18ClF3N2O3
  • Average mass438.827 Da
  • Monoisotopic mass438.095795 Da
  • ChemSpider ID4375453

More details:

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

1H-Indole-2,3-dione, 5-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]-, 3-[O-(3-methyl-1-oxobutyl)oxime] [ACD/Index Name]
5-Chlor-3-{[(3-methylbutanoyl)oxy]imino}-1-[3-(trifluormethyl)benzyl]-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
5-Chloro-3-{[(3-methylbutanoyl)oxy]imino}-1-[3-(trifluoromethyl)benzyl]-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
5-Chloro-3-{[(3-méthylbutanoyl)oxy]imino}-1-[3-(trifluorométhyl)benzyl]-1,3-dihydro-2H-indol-2-one [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: 510.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 262.7±32.9 °C
Index of Refraction: 1.571
Molar Refractivity: 106.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 7947.73
ACD/KOC (pH 5.5): 21546.89
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 7947.73
ACD/KOC (pH 7.4): 21546.89
Polar Surface Area: 59 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 40.4±7.0 dyne/cm
Molar Volume: 323.1±7.0 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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-010  (Modified Grain method)
    Subcooled liquid VP: 3.38E-008 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):  0.115
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0050427 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.798E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -6.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0459
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4556  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9803  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4071
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1084
 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):  4.51E-006 Pa (3.38E-008 mm Hg)
  Log Koa (Koawin est  ): 11.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.666 
       Octanol/air (Koa) model:  0.108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9886 E-12 cm3/molecule-sec
      Half-Life =     0.892 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.706 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.533E+005
      Log Koc:  5.186 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.175E-002  L/mol-sec
  Kb Half-Life at pH 8:      87.434  days   
  Kb Half-Life at pH 7:       2.394  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.071 (BCF = 1178)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.788E+005  hours   (1.161E+004 days)
    Half-Life from Model Lake : 3.041E+006  hours   (1.267E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.0524          21.4         1000       
   Water     3.67            4.32e+003    1000       
   Soil      82              8.64e+003    1000       
   Sediment  14.2            3.89e+004    0          
     Persistence Time: 7.35e+003 hr

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