ChemSpider 2D Image | GR-159897 | C23H27FN2O2S

GR-159897

  • Molecular FormulaC23H27FN2O2S
  • Average mass414.536 Da
  • Monoisotopic mass414.177734 Da
  • ChemSpider ID2807862

More details:






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

({1-[2-(5-Fluoro-1H-indol-3-yl)ethyl]-4-methoxypiperidin-4-yl}methyl)(phenyl)sulfoniumolate
158848-32-9 [RN]
1H-Indole, 5-fluoro-3-[2-[4-methoxy-4-[(phenylsulfinyl)methyl]-1-piperidinyl]ethyl]- [ACD/Index Name]
5-Fluor-3-(2-{4-methoxy-4-[(phenylsulfinyl)methyl]-1-piperidinyl}ethyl)-1H-indol [German] [ACD/IUPAC Name]
5-Fluoro-3-(2-{4-methoxy-4-[(phenylsulfinyl)methyl]-1-piperidinyl}ethyl)-1H-indole [ACD/IUPAC Name]
5-Fluoro-3-(2-{4-méthoxy-4-[(phénylsulfinyl)méthyl]-1-pipéridinyl}éthyl)-1H-indole [French] [ACD/IUPAC Name]
GR 159897
GR-159,897
GR-159897 [Wiki]
1H-Indole,5-fluoro-3-[2-[4-methoxy-4-[[(R)-phenylsulfinyl]methyl]-1-piperidinyl]ethyl]-
More...

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

NCGC00025092-01 [DBID]
Tocris-1274 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 600.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 316.8±31.5 °C
Index of Refraction: 1.656
Molar Refractivity: 117.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 1.26
ACD/KOC (pH 5.5): 8.76
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 64.00
ACD/KOC (pH 7.4): 446.03
Polar Surface Area: 65 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 62.9±5.0 dyne/cm
Molar Volume: 319.0±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-012  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  121.3
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  502.85 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.626E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -16.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8136
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3477  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7483  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3231
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1004
 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):  1.55E-007 Pa (1.16E-009 mm Hg)
  Log Koa (Koawin est  ): 18.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.4 
       Octanol/air (Koa) model:  1.95E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 368.2164 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.915 Min
   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    :  3.756E+005
      Log Koc:  5.575 

 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 = 1.392 (BCF = 24.64)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.358E+014  hours   (3.066E+013 days)
    Half-Life from Model Lake : 8.027E+015  hours   (3.345E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       4.83e-009       0.697        1000       
   Water     9.27            4.32e+003    1000       
   Soil      90.6            8.64e+003    1000       
   Sediment  0.133           3.89e+004    0          
     Persistence Time: 5.55e+003 hr




                    

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