ChemSpider 2D Image | RALOXIFENE CORE | C14H10O2S

RALOXIFENE CORE

  • Molecular FormulaC14H10O2S
  • Average mass242.293 Da
  • Monoisotopic mass242.040146 Da
  • ChemSpider ID393408

More details:

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

2-(4-Hydroxyphenyl)-1-benzothiophen-6-ol [German] [ACD/IUPAC Name]
2-(4-Hydroxyphenyl)-1-benzothiophene-6-ol [ACD/IUPAC Name]
2-(4-Hydroxyphényl)-1-benzothiophène-6-ol [French] [ACD/IUPAC Name]
5941414 [Beilstein]
Benzo[b]thiophene-6-ol, 2-(4-hydroxyphenyl)- [ACD/Index Name]
RALOXIFENE CORE
T56 BSJ CR DQ& HQ [WLN]
[63676-22-2] [RN]
2-(4-Hydroxyphenyl)benzo[b]thiophene-6-ol
benzthiophene compound, 3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Estrogen and Related Receptors Tocris Bioscience 5421
      Nuclear Receptors Tocris Bioscience 5421
      Selective estrogen receptor modulator (SERM) Tocris Bioscience 5421
      Selective estrogen receptor modulator (SERM); induces regression of tamoxifen-resistant, hormone independent xenograft tumors. Displays no significant gain in uterine weight in treated mice. Tocris Bioscience 5421

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

Density: 1.4±0.1 g/cm3
Boiling Point: 477.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 242.3±24.6 °C
Index of Refraction: 1.743
Molar Refractivity: 70.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 463.03
ACD/KOC (pH 5.5): 2815.88
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 453.68
ACD/KOC (pH 7.4): 2759.02
Polar Surface Area: 69 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 65.1±3.0 dyne/cm
Molar Volume: 175.2±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-009  (Modified Grain method)
    Subcooled liquid VP: 5.78E-008 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):  57.2
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.803E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -11.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8638
   Biowin2 (Non-Linear Model)     :   0.7998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7765  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1855
   Biowin6 (MITI Non-Linear Model):   0.0737
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2341
 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):  7.71E-006 Pa (5.78E-008 mm Hg)
  Log Koa (Koawin est  ): 14.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.389 
       Octanol/air (Koa) model:  156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.7329 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.925 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.871E+004
      Log Koc:  4.994 

 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 = 2.220 (BCF = 166.1)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.829E+009  hours   (1.595E+008 days)
    Half-Life from Model Lake : 4.177E+010  hours   (1.741E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       8.08e-005       1.85         1000       
   Water     15.9            360          1000       
   Soil      82.8            720          1000       
   Sediment  1.29            3.24e+003    0          
     Persistence Time: 791 hr

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