ChemSpider 2D Image | 1-(4-Ethoxyphenyl)-1-(3-methylphenyl)-2-phenyl-3-(1-piperidinyl)-1-propanol | C29H35NO2

1-(4-Ethoxyphenyl)-1-(3-methylphenyl)-2-phenyl-3-(1-piperidinyl)-1-propanol

  • Molecular FormulaC29H35NO2
  • Average mass429.594 Da
  • Monoisotopic mass429.266785 Da
  • ChemSpider ID20308775

More details:

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

1-(4-Ethoxyphenyl)-1-(3-methylphenyl)-2-phenyl-3-(1-piperidinyl)-1-propanol [ACD/IUPAC Name]
1-(4-Ethoxyphenyl)-1-(3-methylphenyl)-2-phenyl-3-(1-piperidinyl)-1-propanol [German] [ACD/IUPAC Name]
1-(4-Éthoxyphényl)-1-(3-méthylphényl)-2-phényl-3-(1-pipéridinyl)-1-propanol [French] [ACD/IUPAC Name]
1-Piperidinepropanol, α-(4-ethoxyphenyl)-α-(3-methylphenyl)-β-phenyl- [ACD/Index Name]
1-(4-ETHOXYPHENYL)-1-(3-METHYLPHENYL)-2-PHENYL-3-(PIPERIDIN-1-YL)PROPAN-1-OL

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

Density: 1.1±0.1 g/cm3
Boiling Point: 576.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.8±3.0 kJ/mol
Flash Point: 302.4±30.1 °C
Index of Refraction: 1.584
Molar Refractivity: 131.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 27.50
ACD/KOC (pH 5.5): 55.70
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 776.64
ACD/KOC (pH 7.4): 1572.98
Polar Surface Area: 33 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 392.0±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) =  6.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-013  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  0.02254
       log Kow used: 6.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030517 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 :   1.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.185E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.98  (KowWin est)
  Log Kaw used:  -11.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5232
   Biowin2 (Non-Linear Model)     :   0.1375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5971  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7314  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0515
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4982
 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):  2.55E-009 Pa (1.91E-011 mm Hg)
  Log Koa (Koawin est  ): 18.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+003 
       Octanol/air (Koa) model:  5.16E+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 = 159.4463 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.805 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    :  2.439E+006
      Log Koc:  6.387 

 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 = 4.671 (BCF = 4.685e+004)
       log Kow used: 6.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.093E+010  hours   (4.555E+008 days)
    Half-Life from Model Lake : 1.193E+011  hours   (4.969E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  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       0.00347         1.61         1000       
   Water     0.753           4.32e+003    1000       
   Soil      47.2            8.64e+003    1000       
   Sediment  52              3.89e+004    0          
     Persistence Time: 1.23e+004 hr

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