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Search term: MPSDQRYLWWPNPP (Found by InChIKey (skeleton match))

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

(3Z)-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 ID7886037
  • Double-bond stereo - Double-bond stereo


More details:






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

(3Z)-5-Chlor-3-{[(3-methylbutanoyl)oxy]imino}-1-[3-(trifluormethyl)benzyl]-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3Z)-5-Chloro-3-{[(3-methylbutanoyl)oxy]imino}-1-[3-(trifluoromethyl)benzyl]-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
(3Z)-5-Chloro-3-{[(3-méthylbutanoyl)oxy]imino}-1-[3-(trifluorométhyl)benzyl]-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
1H-Indole-2,3-dione, 5-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]-, 3-[O-(3-methyl-1-oxobutyl)oxime], (3Z)- [ACD/Index Name]
[(3Z)-5-chloro-2-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-indol-3-ylidene]amino 3-methylbutanoate
321429-80-5 [RN]
5-CHLORO-3-(((3-METHYLBUTANOYL)OXY)IMINO)-1-(3-(TRIFLUOROMETHYL)BENZYL)-1,3-DIHYDRO-2H-INDOL-2-ONE
MFCD00141772 [MDL number]

    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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