ChemSpider 2D Image | 4-Morpholinyl{4-[3-(trifluoromethyl)-4,5-dihydro-1H-furo[2,3-g]indazol-1-yl]phenyl}methanone | C21H18F3N3O3

4-Morpholinyl{4-[3-(trifluoromethyl)-4,5-dihydro-1H-furo[2,3-g]indazol-1-yl]phenyl}methanone

  • Molecular FormulaC21H18F3N3O3
  • Average mass417.381 Da
  • Monoisotopic mass417.130035 Da
  • ChemSpider ID4085563

More details:

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

4-Morpholinyl{4-[3-(trifluormethyl)-4,5-dihydro-1H-furo[2,3-g]indazol-1-yl]phenyl}methanon [German] [ACD/IUPAC Name]
4-Morpholinyl{4-[3-(trifluoromethyl)-4,5-dihydro-1H-furo[2,3-g]indazol-1-yl]phenyl}methanone [ACD/IUPAC Name]
4-Morpholinyl{4-[3-(trifluorométhyl)-4,5-dihydro-1H-furo[2,3-g]indazol-1-yl]phényl}méthanone [French] [ACD/IUPAC Name]
Methanone, [4-[4,5-dihydro-3-(trifluoromethyl)-1H-furo[2,3-g]indazol-1-yl]phenyl]-4-morpholinyl- [ACD/Index Name]
879915-76-1 [RN]
morpholin-4-yl 4-[3-(trifluoromethyl)(4,5-dihydro-1H-furano[2,3-g]indazolyl)]phenyl ketone
morpholin-4-yl-[4-[3-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazol-1-yl]phenyl]methanone
morpholin-4-yl{4-[3-(trifluoromethyl)-4,5-dihydro-1H-furo[2,3-g]indazol-1-yl]phenyl}methanone

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

ZINC05245383 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 562.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 294.1±30.1 °C
    Index of Refraction: 1.648
    Molar Refractivity: 101.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.74
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 84.21
    ACD/KOC (pH 5.5): 831.37
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 84.21
    ACD/KOC (pH 7.4): 831.37
    Polar Surface Area: 61 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 49.5±7.0 dyne/cm
    Molar Volume: 278.5±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.31E-011  (Modified Grain method)
    Subcooled liquid VP: 9.19E-009 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):  0.3107
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6811 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.51E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.292E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -14.575  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0005
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5513  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0298  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3325
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2853
 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):  1.23E-006 Pa (9.19E-009 mm Hg)
  Log Koa (Koawin est  ): 17.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45 
       Octanol/air (Koa) model:  1.64E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.9255 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.764 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.161E+004
      Log Koc:  4.619 

 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 = 1.803 (BCF = 63.47)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.51E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.837E+013  hours   (7.656E+011 days)
    Half-Life from Model Lake : 2.004E+014  hours   (8.352E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       1.77e-008       1.53         1000       
   Water     5.57            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.303           3.89e+004    0          
     Persistence Time: 7.13e+003 hr

    Click to predict properties on the Chemicalize site


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