ChemSpider 2D Image | Mapracorat | C25H26F4N2O2

Mapracorat

  • Molecular FormulaC25H26F4N2O2
  • Average mass462.480 Da
  • Monoisotopic mass462.193054 Da
  • ChemSpider ID9801529

More details:

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

1,1,1-Trifluor-4-(5-fluor-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-{[(2-methyl-5-chinolinyl)amino]methyl}-2-pentanol [German] [ACD/IUPAC Name]
1,1,1-Trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-méthyl-2-{[(2-méthyl-5-quinoléinyl)amino]méthyl}-2-pentanol [French] [ACD/IUPAC Name]
1,1,1-Trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-{[(2-methyl-5-quinolinyl)amino]methyl}-2-pentanol [ACD/IUPAC Name]
7-Benzofuranpropanol, 5-fluoro-2,3-dihydro-γ,γ-dimethyl-α-[[(2-methyl-5-quinolinyl)amino]methyl]-α-(trifluoromethyl)- [ACD/Index Name]
Mapracorat [INN] [USAN] [Wiki]
(S)-Mapracorat
145V79YBVP
887375-15-7 [RN]
887375-26-0 [RN]
D10136
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 602.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 318.0±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 119.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.88
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 1629.85
ACD/KOC (pH 5.5): 4313.50
ACD/LogD (pH 7.4): 5.46
ACD/BCF (pH 7.4): 8199.47
ACD/KOC (pH 7.4): 21700.42
Polar Surface Area: 54 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 351.4±3.0 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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-012  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  0.01755
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.924E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -11.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8874
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0215  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4125  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3812
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7106
 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):  1.96E-008 Pa (1.47E-010 mm Hg)
  Log Koa (Koawin est  ): 16.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  153 
       Octanol/air (Koa) model:  2.39E+004 
   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 = 449.6681 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.126 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.394999 E-17 cm3/molecule-sec
      Half-Life =     0.043 Days (at 7E11 mol/cm3)
      Half-Life =      1.042 Hrs
   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    :  4.831E+005
      Log Koc:  5.684 

 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 = 3.673 (BCF = 4707)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.049E+010  hours   (4.372E+008 days)
    Half-Life from Model Lake : 1.145E+011  hours   (4.769E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       0.000772        0.369        1000       
   Water     1.87            4.32e+003    1000       
   Soil      62.3            8.64e+003    1000       
   Sediment  35.8            3.89e+004    0          
     Persistence Time: 1e+004 hr

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