ChemSpider 2D Image | PCHP | C17H25NO

PCHP

  • Molecular FormulaC17H25NO
  • Average mass259.387 Da
  • Monoisotopic mass259.193604 Da
  • ChemSpider ID89272

More details:






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

1-(1-Phenylcyclohexyl)-4-piperidinol [ACD/IUPAC Name]
1-(1-Phenylcyclohexyl)-4-piperidinol [German] [ACD/IUPAC Name]
1-(1-Phénylcyclohexyl)-4-pipéridinol [French] [ACD/IUPAC Name]
1-(1-Phenylcyclohexyl)piperidin-4-ol
4-Hydroxy Phencyclidine
4-Piperidinol, 1-(1-phenylcyclohexyl)- [ACD/Index Name]
60232-85-1 [RN]
AE1041687F
PCHP
1-(1-phenylcyclohexyl)-4-hydroxypiperidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC170516 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2228 (estimated with error: 89) NIST Spectra mainlib_248490
      2550 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.52 m; Column type: Packed; CAS no: 60232851; Active phase: OV-101; Substrate: Chromosorb Q; Data type: Kovats RI; Authors: Lin, D.C.K.; Fendiman, A.F., Jr.; Foltz, R.L.; Forney, R.D., Jr.; Sunshine, I., Quantification of phencyclidine in body fluids by gas chromatography chemical ionization mass spectrometry and identification of two metabolites, Biomed. Mass Spectrom., 2, 1975, 206-214.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 400.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 106.1±17.3 °C
Index of Refraction: 1.574
Molar Refractivity: 78.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 1.30
ACD/KOC (pH 5.5): 11.45
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 54.34
ACD/KOC (pH 7.4): 479.89
Polar Surface Area: 23 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 237.2±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-007  (Modified Grain method)
    Subcooled liquid VP: 1.24E-006 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):  293.6
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2029.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.314E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -8.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5217
   Biowin2 (Non-Linear Model)     :   0.1540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3410  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1664  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3154
   Biowin6 (MITI Non-Linear Model):   0.1419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7399
 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):  0.000165 Pa (1.24E-006 mm Hg)
  Log Koa (Koawin est  ): 11.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  0.0665 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.396 
       Mackay model           :  0.592 
       Octanol/air (Koa) model:  0.842 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.9677 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.146 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.494 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  965.4
      Log Koc:  2.985 

 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 = 1.880 (BCF = 75.9)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.668E+006  hours   (1.945E+005 days)
    Half-Life from Model Lake : 5.092E+007  hours   (2.122E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.00256         2.29         1000       
   Water     12              900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.612           8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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