ChemSpider 2D Image | JNJ-26146900 | C15H15F3N2O3S

JNJ-26146900

  • Molecular FormulaC15H15F3N2O3S
  • Average mass360.351 Da
  • Monoisotopic mass360.075562 Da
  • ChemSpider ID9777698

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1H-Indole-5-carbonitrile, 2-[(1R)-2-(ethylsulfonyl)-1-hydroxy-1-methylethyl]-6-(trifluoromethyl)- [ACD/Index Name]
2-[(2R)-1-(Ethylsulfonyl)-2-hydroxy-2-propanyl]-6-(trifluormethyl)-1H-indol-5-carbonitril [German] [ACD/IUPAC Name]
2-[(2R)-1-(Ethylsulfonyl)-2-hydroxy-2-propanyl]-6-(trifluoromethyl)-1H-indole-5-carbonitrile [ACD/IUPAC Name]
2-[(2R)-1-(Éthylsulfonyl)-2-hydroxy-2-propanyl]-6-(trifluorométhyl)-1H-indole-5-carbonitrile [French] [ACD/IUPAC Name]
2-[(2R)-1-(ethylsulfonyl)-2-hydroxypropan-2-yl]-6-(trifluoromethyl)-1H-indole-5-carbonitrile
JNJ-26146900
(-)(R)-2-(2-Ethylsulfonyl-1-hydroxy-1-methylethyl)-6-trifluoromethyl-1H-indole-5-carbonitrile
(R)-2-(1-(ethylsulfonyl)-2-hydroxypropan-2-yl)-6-(trifluoromethyl)-1H-indole-5-carbonitrile
2-[(1R)-2-ethylsulfonyl-1-hydroxy-1-methylethyl]-6-(trifluoromethyl)-1H-indole-5-carbonitrile
2-[(1R)-2-ethylsulfonyl-1-hydroxy-1-methyl-ethyl]-6-(trifluoromethyl)-1H-indole-5-carbonitrile
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 623.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.1±3.0 kJ/mol
Flash Point: 331.1±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 81.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.61
ACD/KOC (pH 5.5): 344.62
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.61
ACD/KOC (pH 7.4): 344.62
Polar Surface Area: 102 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 57.8±5.0 dyne/cm
Molar Volume: 244.1±5.0 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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.12E-012  (Modified Grain method)
    Subcooled liquid VP: 6.41E-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):  354.3
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.875 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.95E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.087E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -13.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1786
   Biowin2 (Non-Linear Model)     :   0.0077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5954  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8348  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0442
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1084
 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):  8.55E-008 Pa (6.41E-010 mm Hg)
  Log Koa (Koawin est  ): 14.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.1 
       Octanol/air (Koa) model:  119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.4314 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.025 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1511
      Log Koc:  3.179 

 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 = 0.125 (BCF = 1.333)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.95E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.868E+012  hours   (7.783E+010 days)
    Half-Life from Model Lake : 2.038E+013  hours   (8.491E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       8.76e-006       6.05         1000       
   Water     46.1            4.32e+003    1000       
   Soil      53.8            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 1.73e+003 hr

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