ChemSpider 2D Image | pipendoxifene | C29H32N2O3

pipendoxifene

  • Molecular FormulaC29H32N2O3
  • Average mass456.576 Da
  • Monoisotopic mass456.241302 Da
  • ChemSpider ID4938287

More details:

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

198480-55-6 [RN]
1H-Indol-5-ol, 2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(1-piperidinyl)ethoxy]phenyl]methyl]- [ACD/Index Name]
2-(4-Hydroxyphenyl)-3-methyl-1-{4-[2-(1-piperidinyl)ethoxy]benzyl}-1H-indol-5-ol [German] [ACD/IUPAC Name]
2-(4-Hydroxyphenyl)-3-methyl-1-{4-[2-(1-piperidinyl)ethoxy]benzyl}-1H-indol-5-ol [ACD/IUPAC Name]
2-(4-Hydroxyphényl)-3-méthyl-1-{4-[2-(1-pipéridinyl)éthoxy]benzyl}-1H-indol-5-ol [French] [ACD/IUPAC Name]
2-(4-Hydroxyphenyl)-3-methyl-1-{4-[2-(piperidin-1-yl)ethoxy]benzyl}-1H-indol-5-ol
2-(p-Hydroxyphenyl)-3-methyl-1-(p-(2-piperidinoethoxy)benzyl)indol-5-ol
2-(p-Hydroxyphenyl)-3-methyl-1-[p-(2-piperidinoethoxy)benzyl]indol-5-ol
pipendoxifene [INN]
pipendoxifène [French] [INN]
More...

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

8077 [DBID]
TPC5Q8496G [DBID]
ERA-923 [DBID]
UNII:TPC5Q8496G [DBID]
UNII-TPC5Q8496G [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 685.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 368.6±31.5 °C
Index of Refraction: 1.628
Molar Refractivity: 134.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 11.81
ACD/KOC (pH 5.5): 31.88
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 412.63
ACD/KOC (pH 7.4): 1114.15
Polar Surface Area: 58 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 378.2±7.0 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) =  6.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.55E-017  (Modified Grain method)
    Subcooled liquid VP: 4E-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):  0.08176
       log Kow used: 6.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12041 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 :   5.62E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.813E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.80  (KowWin est)
  Log Kaw used:  -17.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7431
   Biowin2 (Non-Linear Model)     :   0.2582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9152  (months      )
   Biowin4 (Primary Survey Model) :   2.9890  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1337
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8762
 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):  5.33E-012 Pa (4E-014 mm Hg)
  Log Koa (Koawin est  ): 24.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.63E+005 
       Octanol/air (Koa) model:  6.75E+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 = 380.3744 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.246 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    :  2.653E+008
      Log Koc:  8.424 

 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 = 4.536 (BCF = 3.434e+004)
       log Kow used: 6.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.226E+016  hours   (9.275E+014 days)
    Half-Life from Model Lake : 2.428E+017  hours   (1.012E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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       5.57e-006       0.675        1000       
   Water     1.38            1.44e+003    1000       
   Soil      43.6            2.88e+003    1000       
   Sediment  55              1.3e+004     0          
     Persistence Time: 6.03e+003 hr

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