ChemSpider 2D Image | 4-MeO-PCP | C18H27NO

4-MeO-PCP

  • Molecular FormulaC18H27NO
  • Average mass273.413 Da
  • Monoisotopic mass273.209259 Da
  • ChemSpider ID10526416

More details:






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

1-[1-(4-Methoxyphenyl)cyclohexyl]piperidin [German] [ACD/IUPAC Name]
1-[1-(4-Methoxyphenyl)cyclohexyl]piperidine [ACD/IUPAC Name]
1-[1-(4-Méthoxyphényl)cyclohexyl]pipéridine [French] [ACD/IUPAC Name]
2201-35-6 [RN]
4-MeO-PCP [Wiki]
4-Methoxyphencyclidine
N-(1-(4-METHOXYPHENYL)CYCLOHEXYL)PIPERIDINE
OZM0C31BLL
Piperidine, 1-[1-(4-methoxyphenyl)cyclohexyl]- [ACD/Index Name]
UNII:OZM0C31BLL
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 375.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 110.6±25.5 °C
Index of Refraction: 1.544
Molar Refractivity: 83.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 1.58
ACD/KOC (pH 5.5): 7.35
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 49.83
ACD/KOC (pH 7.4): 232.64
Polar Surface Area: 12 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 264.2±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.05E-006  (Modified Grain method)
    Subcooled liquid VP: 8.1E-005 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):  10.13
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.214E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -4.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3601
   Biowin2 (Non-Linear Model)     :   0.0710
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0699  (months      )
   Biowin4 (Primary Survey Model) :   3.0889  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3073
   Biowin6 (MITI Non-Linear Model):   0.1651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0564
 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):  0.0108 Pa (8.1E-005 mm Hg)
  Log Koa (Koawin est  ): 9.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000278 
       Octanol/air (Koa) model:  0.00171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00993 
       Mackay model           :  0.0217 
       Octanol/air (Koa) model:  0.121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.2997 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.024 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.403E+004
      Log Koc:  4.147 

 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 = 3.127 (BCF = 1340)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2962  hours   (123.4 days)
    Half-Life from Model Lake : 3.245E+004  hours   (1352 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.043           2.05         1000       
   Water     9.09            1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  26              1.3e+004     0          
     Persistence Time: 2.18e+003 hr




                    

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