ChemSpider 2D Image | 3-(4-Ethylphenyl)-1-(4-morpholinyl)-2-phenyl-3-octanol | C26H37NO2

3-(4-Ethylphenyl)-1-(4-morpholinyl)-2-phenyl-3-octanol

  • Molecular FormulaC26H37NO2
  • Average mass395.578 Da
  • Monoisotopic mass395.282440 Da
  • ChemSpider ID20304110

More details:

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

3-(4-Ethylphenyl)-1-(4-morpholinyl)-2-phenyl-3-octanol [ACD/IUPAC Name]
3-(4-Ethylphenyl)-1-(4-morpholinyl)-2-phenyl-3-octanol [German] [ACD/IUPAC Name]
3-(4-Éthylphényl)-1-(4-morpholinyl)-2-phényl-3-octanol [French] [ACD/IUPAC Name]
4-Morpholinepropanol, α-(4-ethylphenyl)-α-pentyl-β-phenyl- [ACD/Index Name]
3-(4-ETHYLPHENYL)-1-(MORPHOLIN-4-YL)-2-PHENYLOCTAN-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: 529.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 274.1±30.1 °C
Index of Refraction: 1.549
Molar Refractivity: 120.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 403.34
ACD/KOC (pH 5.5): 941.50
ACD/LogD (pH 7.4): 5.58
ACD/BCF (pH 7.4): 9489.25
ACD/KOC (pH 7.4): 22150.43
Polar Surface Area: 33 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 378.5±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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-012  (Modified Grain method)
    Subcooled liquid VP: 5.12E-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):  0.3075
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3535 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 :   6.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.151E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -10.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1685
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0200  (months      )
   Biowin4 (Primary Survey Model) :   2.9627  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1452
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5011
 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):  6.83E-008 Pa (5.12E-010 mm Hg)
  Log Koa (Koawin est  ): 16.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.9 
       Octanol/air (Koa) model:  7.35E+003 
   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 = 180.7580 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.710 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    :  1.003E+005
      Log Koc:  5.001 

 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 = 3.838 (BCF = 6894)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.834E+009  hours   (7.641E+007 days)
    Half-Life from Model Lake : 2.001E+010  hours   (8.336E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.86  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       0.00324         1.42         1000       
   Water     2.81            1.44e+003    1000       
   Soil      49.9            2.88e+003    1000       
   Sediment  47.3            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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