ChemSpider 2D Image | 1-Butyl-3-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-6,6-dimethyl-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-indole-2,4-dione | C25H28F3N3O3

1-Butyl-3-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-6,6-dimethyl-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-indole-2,4-dione

  • Molecular FormulaC25H28F3N3O3
  • Average mass475.503 Da
  • Monoisotopic mass475.208282 Da
  • ChemSpider ID21343829

More details:

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

1-Butyl-3-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-6,6-dimethyl-3-(trifluormethyl)-3,5,6,7-tetrahydro-1H-indol-2,4-dion [German] [ACD/IUPAC Name]
1-Butyl-3-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-6,6-dimethyl-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-indole-2,4-dione [ACD/IUPAC Name]
1-Butyl-3-(5-hydroxy-3-méthyl-1-phényl-1H-pyrazol-4-yl)-6,6-diméthyl-3-(trifluorométhyl)-3,5,6,7-tétrahydro-1H-indole-2,4-dione [French] [ACD/IUPAC Name]
1H-Indole-2,4-dione, 1-butyl-3,5,6,7-tetrahydro-3-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-6,6-dimethyl-3-(trifluoromethyl)- [ACD/Index Name]
1-butyl-3-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-6,6-dimethyl-3-(trifluoromethyl)-6,7-dihydro-1H-indole-2,4(3H,5H)-dione
1-Butyl-3-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-6,6-dimethyl-3-trifluoromethyl-3,5,6,7-tetrahydro-1H-indole-2,4-dione

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 594.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.8±3.0 kJ/mol
    Flash Point: 313.1±30.1 °C
    Index of Refraction: 1.590
    Molar Refractivity: 121.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.24
    ACD/LogD (pH 5.5): 5.11
    ACD/BCF (pH 5.5): 4543.21
    ACD/KOC (pH 5.5): 14428.17
    ACD/LogD (pH 7.4): 5.05
    ACD/BCF (pH 7.4): 3904.11
    ACD/KOC (pH 7.4): 12398.52
    Polar Surface Area: 75 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 42.7±7.0 dyne/cm
    Molar Volume: 360.0±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-014  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  0.02629
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -18.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2569
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4363  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0087  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0649
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0607
 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):  2.08E-009 Pa (1.56E-011 mm Hg)
  Log Koa (Koawin est  ): 23.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E+003 
       Octanol/air (Koa) model:  7.59E+010 
   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 = 108.8477 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.179 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    :  6.112E+005
      Log Koc:  5.786 

 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 = 2.990 (BCF = 977.2)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.72E+016  hours   (2.8E+015 days)
    Half-Life from Model Lake :  7.33E+017  hours   (3.054E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       2.37e-009       2.15         1000       
   Water     2.2             4.32e+003    1000       
   Soil      73.9            8.64e+003    1000       
   Sediment  23.9            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

    Click to predict properties on the Chemicalize site


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