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Search term: C27H39NO2 (Found by molecular formula)
ChemSpider 2D Image | 3-(4-Ethoxyphenyl)-6-methyl-2-phenyl-1-(1-piperidinyl)-3-heptanol | C27H39NO2

3-(4-Ethoxyphenyl)-6-methyl-2-phenyl-1-(1-piperidinyl)-3-heptanol

  • Molecular FormulaC27H39NO2
  • Average mass409.604 Da
  • Monoisotopic mass409.298065 Da
  • ChemSpider ID20304103

More details:

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

1-Piperidinepropanol, α-(4-ethoxyphenyl)-α-(3-methylbutyl)-β-phenyl- [ACD/Index Name]
3-(4-Ethoxyphenyl)-6-methyl-2-phenyl-1-(1-piperidinyl)-3-heptanol [ACD/IUPAC Name]
3-(4-Ethoxyphenyl)-6-methyl-2-phenyl-1-(1-piperidinyl)-3-heptanol [German] [ACD/IUPAC Name]
3-(4-Éthoxyphényl)-6-méthyl-2-phényl-1-(1-pipéridinyl)-3-heptanol [French] [ACD/IUPAC Name]
3-(4-ETHOXYPHENYL)-6-METHYL-2-PHENYL-1-(PIPERIDIN-1-YL)HEPTAN-3-OL

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

Density: 1.0±0.1 g/cm3
Boiling Point: 539.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 279.8±30.1 °C
Index of Refraction: 1.545
Molar Refractivity: 125.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.31
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 17.40
ACD/KOC (pH 5.5): 39.07
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 410.44
ACD/KOC (pH 7.4): 921.44
Polar Surface Area: 33 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 395.5±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) =  7.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-012  (Modified Grain method)
    Subcooled liquid VP: 4.47E-010 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):  0.02341
       log Kow used: 7.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.091913 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 :   5.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.395E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.10  (KowWin est)
  Log Kaw used:  -9.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4780
   Biowin2 (Non-Linear Model)     :   0.1063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7161  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8288  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0174
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0177
 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):  5.96E-008 Pa (4.47E-010 mm Hg)
  Log Koa (Koawin est  ): 16.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50.3 
       Octanol/air (Koa) model:  1.48E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.5951 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.820 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    :  6.48E+005
      Log Koc:  5.812 

 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 = 4.670 (BCF = 4.682e+004)
       log Kow used: 7.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.314E+008  hours   (9.643E+006 days)
    Half-Life from Model Lake : 2.525E+009  hours   (1.052E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.00438         1.64         1000       
   Water     0.754           4.32e+003    1000       
   Soil      45.4            8.64e+003    1000       
   Sediment  53.9            3.89e+004    0          
     Persistence Time: 1.18e+004 hr

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