ChemSpider 2D Image | 1,1,1-Trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-2-pentanol | C22H24F4N2O

1,1,1-Trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-2-pentanol

  • Molecular FormulaC22H24F4N2O
  • Average mass408.432 Da
  • Monoisotopic mass408.182465 Da
  • ChemSpider ID9502236

More details:

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

1,1,1-Trifluor-4-(5-fluor-2-methylphenyl)-4-methyl-2-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-2-pentanol [German] [ACD/IUPAC Name]
1,1,1-Trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-2-pentanol [ACD/IUPAC Name]
1,1,1-Trifluoro-4-(5-fluoro-2-méthylphényl)-4-méthyl-2-[(3-méthyl-1H-pyrrolo[2,3-c]pyridin-2-yl)méthyl]-2-pentanol [French] [ACD/IUPAC Name]
1H-Pyrrolo[2,3-c]pyridine-2-ethanol, α-[2-(5-fluoro-2-methylphenyl)-2-methylpropyl]-3-methyl-α-(trifluoromethyl)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 537.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 278.6±30.1 °C
Index of Refraction: 1.564
Molar Refractivity: 105.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 23.09
ACD/KOC (pH 5.5): 74.03
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 639.28
ACD/KOC (pH 7.4): 2049.78
Polar Surface Area: 49 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 322.7±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-011  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  0.01239
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40133 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-013  atm-m3/mole
   Group Method:   3.54E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.661E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -11.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9812
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7279  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4850  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1715
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4034
 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):  3.19E-007 Pa (2.39E-009 mm Hg)
  Log Koa (Koawin est  ): 17.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41 
       Octanol/air (Koa) model:  4.62E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.2576 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.573E+006
      Log Koc:  6.197 

 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 = 4.115 (BCF = 1.304e+004)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.343E+010  hours   (1.393E+009 days)
    Half-Life from Model Lake : 3.646E+011  hours   (1.519E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       1.7e-005        1.19         1000       
   Water     0.96            4.32e+003    1000       
   Soil      57.5            8.64e+003    1000       
   Sediment  41.5            3.89e+004    0          
     Persistence Time: 1.37e+004 hr

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