ChemSpider 2D Image | 1-[2-(4-Amino-1-piperidinyl)-1-(4-phenoxyphenyl)ethyl]cyclohexanol | C25H34N2O2

1-[2-(4-Amino-1-piperidinyl)-1-(4-phenoxyphenyl)ethyl]cyclohexanol

  • Molecular FormulaC25H34N2O2
  • Average mass394.550 Da
  • Monoisotopic mass394.262024 Da
  • ChemSpider ID9411738

More details:






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

1-[2-(4-Amino-1-piperidinyl)-1-(4-phenoxyphenyl)ethyl]cyclohexanol [ACD/IUPAC Name]
1-[2-(4-Amino-1-piperidinyl)-1-(4-phenoxyphenyl)ethyl]cyclohexanol [German] [ACD/IUPAC Name]
1-[2-(4-Amino-1-pipéridinyl)-1-(4-phénoxyphényl)éthyl]cyclohexanol [French] [ACD/IUPAC Name]
Cyclohexanol, 1-[2-(4-amino-1-piperidinyl)-1-(4-phenoxyphenyl)ethyl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 530.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 274.4±30.1 °C
Index of Refraction: 1.589
Molar Refractivity: 117.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.66
Polar Surface Area: 59 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 349.1±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.66E-013  (Modified Grain method)
    Subcooled liquid VP: 9.65E-011 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):  1.57
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  192.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.864E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -13.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6390
   Biowin2 (Non-Linear Model)     :   0.3088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7738  (months      )
   Biowin4 (Primary Survey Model) :   2.8938  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0532
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9544
 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):  1.29E-008 Pa (9.65E-011 mm Hg)
  Log Koa (Koawin est  ): 18.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  233 
       Octanol/air (Koa) model:  8.79E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.1931 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.704 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.972E+005
      Log Koc:  5.473 

 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 = 3.206 (BCF = 1606)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  8.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.45E+012  hours   (6.042E+010 days)
    Half-Life from Model Lake : 1.582E+013  hours   (6.591E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       4e-005          1.41         1000       
   Water     5.88            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  20.9            1.3e+004     0          
     Persistence Time: 3.59e+003 hr




                    

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