ChemSpider 2D Image | 1-(4-Ethylphenyl)-1-(3-methylphenyl)-3-(4-morpholinyl)-2-phenyl-1-propanol | C28H33NO2

1-(4-Ethylphenyl)-1-(3-methylphenyl)-3-(4-morpholinyl)-2-phenyl-1-propanol

  • Molecular FormulaC28H33NO2
  • Average mass415.567 Da
  • Monoisotopic mass415.251129 Da
  • ChemSpider ID20308787

More details:

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

1-(4-Ethylphenyl)-1-(3-methylphenyl)-3-(4-morpholinyl)-2-phenyl-1-propanol [ACD/IUPAC Name]
1-(4-Ethylphenyl)-1-(3-methylphenyl)-3-(4-morpholinyl)-2-phenyl-1-propanol [German] [ACD/IUPAC Name]
1-(4-Éthylphényl)-1-(3-méthylphényl)-3-(4-morpholinyl)-2-phényl-1-propanol [French] [ACD/IUPAC Name]
4-Morpholinepropanol, α-(4-ethylphenyl)-α-(3-methylphenyl)-β-phenyl- [ACD/Index Name]
1-(4-ETHYLPHENYL)-1-(3-METHYLPHENYL)-3-(MORPHOLIN-4-YL)-2-PHENYLPROPAN-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: 563.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.1±3.0 kJ/mol
Flash Point: 294.7±30.1 °C
Index of Refraction: 1.589
Molar Refractivity: 126.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 280.67
ACD/KOC (pH 5.5): 791.51
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5308.02
ACD/KOC (pH 7.4): 14969.12
Polar Surface Area: 33 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 375.3±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-013  (Modified Grain method)
    Subcooled liquid VP: 3.59E-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):  0.3426
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75436 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 :   1.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.293E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -12.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1052
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6027  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5963  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3284
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9612
 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):  4.79E-009 Pa (3.59E-011 mm Hg)
  Log Koa (Koawin est  ): 17.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  627 
       Octanol/air (Koa) model:  2.15E+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 = 183.6008 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.699 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    :  3.163E+005
      Log Koc:  5.500 

 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 = 3.684 (BCF = 4832)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.712E+010  hours   (3.63E+009 days)
    Half-Life from Model Lake : 9.504E+011  hours   (3.96E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.000535        1.4          1000       
   Water     1.67            4.32e+003    1000       
   Soil      65.6            8.64e+003    1000       
   Sediment  32.7            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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