ChemSpider 2D Image | phenoperidine | C23H29NO3

phenoperidine

  • Molecular FormulaC23H29NO3
  • Average mass367.481 Da
  • Monoisotopic mass367.214752 Da
  • ChemSpider ID10752

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

1-(3-Hydroxy-3-phénylpropyl)-4-phényl-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
1-(3-Hydroxy-3-phenylpropyl)-4-phenyl-4-piperidinecarboxylic Acid Ethyl Ester
1-(3-Hydroxy-3-phenylpropyl)-4-phenylisonipecotic Acid Ethyl Ester
1-[g-Hydroxy-g-phenylpropyl]-4-phenyl-4-carbethoxypiperidine
1062
1-Phenyl-3-[(4'-phenyl-4'-carbethoxy)piperidino]-1-propanol
209-229-2 [EINECS]
222-846-1 [EINECS]
3-(4-Carbethoxy-4-phenylpiperidino)-1-phenyl-1-propanol
4-Piperidinecarboxylic acid, 1-(3-hydroxy-3-phenylpropyl)-4-phenyl-, ethyl ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D02611 [DBID]
DEA No. 9641 [DBID]
R 1406 [DBID]
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 508.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 261.5±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 106.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.57
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 38.29
ACD/KOC (pH 7.4): 281.06
Polar Surface Area: 50 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 327.3±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) =  4.18
    Log Kow (Exper. database match) =  4.04
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-011  (Modified Grain method)
    Subcooled liquid VP: 1.55E-009 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):  17.53
       log Kow used: 4.04 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.420E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (exp database)
  Log Kaw used:  -11.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7725
   Biowin2 (Non-Linear Model)     :   0.9334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2643  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2443  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4065
   Biowin6 (MITI Non-Linear Model):   0.2049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2349
 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):  2.07E-007 Pa (1.55E-009 mm Hg)
  Log Koa (Koawin est  ): 15.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.5 
       Octanol/air (Koa) model:  1.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.3663 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.058 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.61E+004
      Log Koc:  4.417 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.680E-004  L/mol-sec
  Kb Half-Life at pH 8:      81.939  years  
  Kb Half-Life at pH 7:     819.392  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.761 (BCF = 57.65)
       log Kow used: 4.04 (expkow database)

 Volatilization from Water:
    Henry LC:  5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.245E+010  hours   (9.353E+008 days)
    Half-Life from Model Lake : 2.449E+011  hours   (1.02E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.000265        2.12         1000       
   Water     10.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.83            8.1e+003     0          
     Persistence Time: 1.89e+003 hr




                    

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