ChemSpider 2D Image | Raloxifene | C28H27NO4S

Raloxifene

  • Molecular FormulaC28H27NO4S
  • Average mass473.583 Da
  • Monoisotopic mass473.166077 Da
  • ChemSpider ID4859

More details:

Featured data source
The Merck Index Online

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

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl]{4-[(2-piperidin-1-ylethyl)oxy]phenyl}methanone
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl][4-(2-piperidin-1-ylethoxy)phenyl]methanone
[6-Hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]{4-[2-(1-piperidinyl)ethoxy]phenyl}methanon [German] [ACD/IUPAC Name]
[6-Hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]{4-[2-(1-piperidinyl)ethoxy]phenyl}methanone [ACD/IUPAC Name]
[6-Hydroxy-2-(4-hydroxyphényl)-1-benzothiophén-3-yl]{4-[2-(1-pipéridinyl)éthoxy]phényl}méthanone [French] [ACD/IUPAC Name]
[6-Hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]{4-[2-(piperidin-1-yl)ethoxy]phenyl}methanone
[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone
84449-90-1 [RN]
Methanone, (6-hydroxy-2-(4-hydroxyphenyl)benzo(b)thien-3-yl)(4-(2-(1-piperidinyl)ethoxy)phenyl)-
Methanone, [6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5388 [DBID]
C07228 [DBID]
CCRIS 7129 [DBID]
KBio2_002361 [DBID]
KBio2_004929 [DBID]
KBio2_007497 [DBID]
KBio3_002840 [DBID]
KBioGR_002361 [DBID]
KBioSS_002364 [DBID]
Lopac-R-1402 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      G03XC01 Wikidata Q425223

    • Chemical Class:

      A member of the class of 1-benzothiophenes that is 1-benzothiophene in which the hydrogens at positions 2, 3, and 6 have been replaced by <ital>p</ital>-hydroxyphenyl, <ital>p</ital>-[2-(piperidin-1-y l)ethoxy]benzoyl, and hydroxy groups, respectively. ChEBI CHEBI:8772

    • Therapeutical Effect:

      Estrogen Antagonists,Selective Estrogen Receptor Modulators,Bone Density Conservation Agents Sean Ekins

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

Density: 1.3±0.1 g/cm3
Boiling Point: 728.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.1±3.0 kJ/mol
Flash Point: 394.2±32.9 °C
Index of Refraction: 1.666
Molar Refractivity: 136.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.80
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 17.74
ACD/KOC (pH 5.5): 45.02
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 685.47
ACD/KOC (pH 7.4): 1739.20
Polar Surface Area: 98 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 367.3±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.29E-018  (Modified Grain method)
    Subcooled liquid VP: 6.32E-015 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):  0.2596
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6576 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 :   3.44E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.750E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -18.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6872
   Biowin2 (Non-Linear Model)     :   0.0889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9300  (months      )
   Biowin4 (Primary Survey Model) :   3.0107  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0523
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8890
 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):  8.43E-013 Pa (6.32E-015 mm Hg)
  Log Koa (Koawin est  ): 24.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.56E+006 
       Octanol/air (Koa) model:  2.15E+012 
   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 = 243.7728 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 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    :  1.5E+007
      Log Koc:  7.176 

 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 = 3.146 (BCF = 1400)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.704E+017  hours   (1.543E+016 days)
    Half-Life from Model Lake : 4.041E+018  hours   (1.684E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       2.61e-006       1.05         1000       
   Water     2.19            1.44e+003    1000       
   Soil      49              2.88e+003    1000       
   Sediment  48.8            1.3e+004     0          
     Persistence Time: 5.37e+003 hr

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