ChemSpider 2D Image | Arzoxifene | C28H29NO4S

Arzoxifene

  • Molecular FormulaC28H29NO4S
  • Average mass475.599 Da
  • Monoisotopic mass475.181732 Da
  • ChemSpider ID156104

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

2-(4-Methoxyphenyl)-3-{4-[2-(1-piperidinyl)ethoxy]phenoxy}-1-benzothiophen-6-ol [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-3-{4-[2-(1-piperidinyl)ethoxy]phenoxy}-1-benzothiophene-6-ol [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-3-{4-[2-(1-pipéridinyl)éthoxy]phénoxy}-1-benzothiophène-6-ol [French] [ACD/IUPAC Name]
2-(4-methoxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]phenoxy}-1-benzothiophene-6-ol
2-(p-Methoxyphenyl)-3-(p-(2-piperidinoethoxy)phenoxy)benzo(b)thiophene-6-ol
Arzoxifene [INN] [Wiki]
Benzo[b]thiophene-6-ol, 2-(4-methoxyphenyl)-3-[4-[2-(1-piperidinyl)ethoxy]phenoxy]- [ACD/Index Name]
182133-25-1 [RN]
2-(4-methoxyphenyl)-3-(4-(2-(piperidin-1-yl)ethoxy)phenoxy)benzo[b]thiophen-6-ol
4'F-DMA
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 656.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 350.8±31.5 °C
Index of Refraction: 1.635
Molar Refractivity: 138.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.78
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 45.47
ACD/KOC (pH 5.5): 83.64
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 1567.03
ACD/KOC (pH 7.4): 2882.69
Polar Surface Area: 79 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 385.4±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) =  6.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-015  (Modified Grain method)
    Subcooled liquid VP: 7.41E-013 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):  0.07393
       log Kow used: 6.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024251 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 :   1.19E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.134E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.71  (KowWin est)
  Log Kaw used:  -14.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8274
   Biowin2 (Non-Linear Model)     :   0.8437
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7754  (months      )
   Biowin4 (Primary Survey Model) :   3.1446  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1506
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3014
 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):  9.88E-011 Pa (7.41E-013 mm Hg)
  Log Koa (Koawin est  ): 21.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E+004 
       Octanol/air (Koa) model:  2.59E+008 
   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 = 348.9701 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.068 Min
   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    :  6.909E+007
      Log Koc:  7.839 

 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 = 4.466 (BCF = 2.927e+004)
       log Kow used: 6.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.073E+013  hours   (4.471E+011 days)
    Half-Life from Model Lake : 1.171E+014  hours   (4.877E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.89  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       0.00058         0.736        1000       
   Water     1.45            1.44e+003    1000       
   Soil      43              2.88e+003    1000       
   Sediment  55.5            1.3e+004     0          
     Persistence Time: 5.84e+003 hr




                    

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