ChemSpider 2D Image | X96LS7MC5Z | C20H25NO

X96LS7MC5Z

  • Molecular FormulaC20H25NO
  • Average mass295.419 Da
  • Monoisotopic mass295.193604 Da
  • ChemSpider ID64815

More details:

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

(±)-1-Phenethyl-a-phenyl-4-piperidinemethanol
(±)-a-Phenyl-1-(2-phenylethyl)-4-piperidinemethanol
132553-86-7 [RN]
4-Piperidinemethanol, α-phenyl-1-(2-phenylethyl)- [ACD/Index Name]
GLEMANSERIN
Glemanserin, (R)-
Glemanserin, (S)-
Phenyl[1-(2-phenylethyl)-4-piperidinyl]methanol [ACD/IUPAC Name]
Phenyl[1-(2-phenylethyl)-4-piperidinyl]methanol [German] [ACD/IUPAC Name]
Phényl[1-(2-phényléthyl)-4-pipéridinyl]méthanol [French] [ACD/IUPAC Name]
More...

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

6990 [DBID]
MDL 11939 [DBID]
1PO4YCI5ZE [DBID]
G2QFA577Q6 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      5-HT Receptors Tocris Bioscience 870
      5-HT2 Receptors Tocris Bioscience 870
      5-HT2A antagonist Tocris Bioscience 0870, 870
      7-TM Receptors Tocris Bioscience 870
      Orally active 5-HT2A receptor antagonist; displays selectivity for 5-HT2A receptors over 5-HT2C receptors (Ki values are 0.54, 2.5, 81.6 and ~10,000 nM at rabbit 5-HT2A, human 5-HT2A, rabbit 5-HT2C an d human 5-HT2C receptors respectively). Tocris Bioscience 0870
      Orally active 5-HT2A receptor antagonist; displays selectivity for 5-HT2A receptors over 5-HT2C receptors (Ki values are 0.54, 2.5, 81.6 and ~10,000 nM at rabbit 5-HT2A, human 5-HT2A, rabbit 5-HT2C and human 5-HT2C receptors respectively). Tocris Bioscience 870

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

Density: 1.1±0.1 g/cm3
Boiling Point: 434.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 205.6±20.4 °C
Index of Refraction: 1.584
Molar Refractivity: 91.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.44
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 8.29
ACD/KOC (pH 7.4): 55.70
Polar Surface Area: 23 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 272.3±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-009  (Modified Grain method)
    Subcooled liquid VP: 6.74E-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):  54.88
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.451E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -9.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8712
   Biowin2 (Non-Linear Model)     :   0.8680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4207  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2042  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0670
   Biowin6 (MITI Non-Linear Model):   0.0372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1273
 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):  8.99E-006 Pa (6.74E-008 mm Hg)
  Log Koa (Koawin est  ): 13.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.334 
       Octanol/air (Koa) model:  3.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.5998 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.077E+004
      Log Koc:  4.488 

 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 = 1.701 (BCF = 50.28)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.369E+007  hours   (2.654E+006 days)
    Half-Life from Model Lake : 6.948E+008  hours   (2.895E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.00174         2.08         1000       
   Water     11.1            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.39            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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