ChemSpider 2D Image | traxoprodil | C20H25NO3

traxoprodil

  • Molecular FormulaC20H25NO3
  • Average mass327.417 Da
  • Monoisotopic mass327.183441 Da
  • ChemSpider ID189919
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1-((1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl)-4-phenylpiperidin-4-ol
1-[(1S,2S)-1-Hydroxy-1-(4-hydroxyphenyl)-2-propanyl]-4-phenyl-4-piperidinol [ACD/IUPAC Name]
1-[(1S,2S)-1-Hydroxy-1-(4-hydroxyphenyl)-2-propanyl]-4-phenyl-4-piperidinol [German] [ACD/IUPAC Name]
1-[(1S,2S)-1-Hydroxy-1-(4-hydroxyphényl)-2-propanyl]-4-phényl-4-pipéridinol [French] [ACD/IUPAC Name]
1-[(1S,2S)-2-Hydroxy-2-(4-hydroxy-phenyl)-1-methyl-ethyl]-4-phenyl-piperidin-4-ol
1-Piperidineethanol, 4-hydroxy-α-(4-hydroxyphenyl)-β-methyl-4-phenyl-, (αS,βS)- [ACD/Index Name]
traxoprodil [INN] [Wiki]
traxoprodil [French] [INN]
traxoprodil [Spanish] [INN]
traxoprodilum [Latin] [INN]
More...

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

CP 101606 [DBID]
CP 98113 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 534.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 290.3±28.8 °C
Index of Refraction: 1.626
Molar Refractivity: 94.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): -1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.04
Polar Surface Area: 64 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 58.2±3.0 dyne/cm
Molar Volume: 266.6±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.28E-012  (Modified Grain method)
    Subcooled liquid VP: 4.97E-010 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):  3467
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46482 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.047E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -14.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6051
   Biowin2 (Non-Linear Model)     :   0.1466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2470  (months      )
   Biowin4 (Primary Survey Model) :   3.1079  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0390
   Biowin6 (MITI Non-Linear Model):   0.0250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6926
 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):  6.63E-008 Pa (4.97E-010 mm Hg)
  Log Koa (Koawin est  ): 16.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.3 
       Octanol/air (Koa) model:  2.04E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.6306 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.748 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    :  2107
      Log Koc:  3.324 

 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 = 0.431 (BCF = 2.699)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.76E+013  hours   (7.333E+011 days)
    Half-Life from Model Lake :  1.92E+014  hours   (7.999E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       8.79e-007       1.5          1000       
   Water     17.3            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 2.2e+003 hr




                    

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