ChemSpider 2D Image | {5-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-2-furyl}[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone | C20H19F3N2O4

{5-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-2-furyl}[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone

  • Molecular FormulaC20H19F3N2O4
  • Average mass408.371 Da
  • Monoisotopic mass408.129700 Da
  • ChemSpider ID2789026

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{5-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-2-furyl}[5-hydroxy-3-methyl-5-(trifluormethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanon [German] [ACD/IUPAC Name]
{5-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-2-furyl}[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone [ACD/IUPAC Name]
{5-[(2,3-Dihydro-1H-indén-5-yloxy)méthyl]-2-furyl}[5-hydroxy-3-méthyl-5-(trifluorométhyl)-4,5-dihydro-1H-pyrazol-1-yl]méthanone [French] [ACD/IUPAC Name]
Methanone, [4,5-dihydro-5-hydroxy-3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl][5-[[(2,3-dihydro-1H-inden-5-yl)oxy]methyl]-2-furanyl]- [ACD/Index Name]
(5-Hydroxy-3-methyl-5-trifluoromethyl-4,5-dihydro-pyrazol-1-yl)-[5-(indan-5-yloxymethyl)-furan-2-yl]-methanone
[5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
[5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
{5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]furan-2-yl}[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
1-{5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-2-furoyl}-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
512825-26-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41923364 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 527.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 272.6±32.9 °C
    Index of Refraction: 1.600
    Molar Refractivity: 96.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 74.60
    ACD/KOC (pH 5.5): 762.27
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.64
    ACD/KOC (pH 7.4): 752.42
    Polar Surface Area: 75 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 281.9±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-011  (Modified Grain method)
    Subcooled liquid VP: 8.84E-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):  0.573
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0193 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.116E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -9.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4986
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5630  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8210  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3229
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7338
 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):  1.18E-007 Pa (8.84E-010 mm Hg)
  Log Koa (Koawin est  ): 13.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.5 
       Octanol/air (Koa) model:  15.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 360.8452 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.342 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.443750 E-17 cm3/molecule-sec
      Half-Life =     0.100 Days (at 7E11 mol/cm3)
      Half-Life =      2.403 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3693
      Log Koc:  3.567 

 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 = 2.614 (BCF = 411.4)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.561E+008  hours   (6.504E+006 days)
    Half-Life from Model Lake : 1.703E+009  hours   (7.095E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.00408         0.549        1000       
   Water     5.47            4.32e+003    1000       
   Soil      89.4            8.64e+003    1000       
   Sediment  5.08            3.89e+004    0          
     Persistence Time: 5.29e+003 hr

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