ChemSpider 2D Image | PHENETHIPYLONE | C27H25NO4S

PHENETHIPYLONE

  • Molecular FormulaC27H25NO4S
  • Average mass459.557 Da
  • Monoisotopic mass459.150421 Da
  • ChemSpider ID94705

More details:

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

[6-Hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}methanon [German] [ACD/IUPAC Name]
[6-Hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}methanone [ACD/IUPAC Name]
[6-Hydroxy-2-(4-hydroxyphényl)-1-benzothiophén-3-yl]{4-[2-(1-pyrrolidinyl)éthoxy]phényl}méthanone [French] [ACD/IUPAC Name]
[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-pyrrolidinyl)ethoxy]phenyl]methanone
63676-25-5 [RN]
Methanone, [6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-pyrrolidinyl)ethoxy]phenyl]- [ACD/Index Name]
PHENETHIPYLONE
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methanone
[6-Hydroxy-2-(4-hydroxy-phenyl)-benzo[b]thiophen-3-yl]-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LY 117018 [DBID]
Lilly 117018 [DBID]
LY 139478 [DBID]
LY-117018 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of 1-benzothiophenes that is raloxifene in which the piperidin-1-yl group has been replaced by a pyrrolidin-1-yl group. ChEBI CHEBI:90187

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

Density: 1.3±0.1 g/cm3
Boiling Point: 721.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.1±3.0 kJ/mol
Flash Point: 390.2±32.9 °C
Index of Refraction: 1.679
Molar Refractivity: 132.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.23
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 2.32
ACD/KOC (pH 5.5): 8.69
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 23.18
ACD/KOC (pH 7.4): 86.65
Polar Surface Area: 98 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 349.6±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-017  (Modified Grain method)
    Subcooled liquid VP: 1.55E-014 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):  0.8371
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.531E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -18.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6939
   Biowin2 (Non-Linear Model)     :   0.1065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9610  (months      )
   Biowin4 (Primary Survey Model) :   3.0310  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0303
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7690
 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):  2.07E-012 Pa (1.55E-014 mm Hg)
  Log Koa (Koawin est  ): 24.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E+006 
       Octanol/air (Koa) model:  9.02E+011 
   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 = 233.6498 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  8.132E+006
      Log Koc:  6.910 

 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 = 2.768 (BCF = 586.1)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.846E+017  hours   (2.019E+016 days)
    Half-Life from Model Lake : 5.287E+018  hours   (2.203E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       9.29e-007       1.1          1000       
   Water     3.69            1.44e+003    1000       
   Soil      58.9            2.88e+003    1000       
   Sediment  37.4            1.3e+004     0          
     Persistence Time: 4.47e+003 hr

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