ChemSpider 2D Image | 2-Methyl-3-(2-methyl-2,3-diphenyl-4-morpholinyl)-1-phenyl-1-propanone | C27H29NO2

2-Methyl-3-(2-methyl-2,3-diphenyl-4-morpholinyl)-1-phenyl-1-propanone

  • Molecular FormulaC27H29NO2
  • Average mass399.525 Da
  • Monoisotopic mass399.219818 Da
  • ChemSpider ID163628

More details:

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

1-Propanone, 2-methyl-3-(2-methyl-2,3-diphenyl-4-morpholinyl)-1-phenyl- [ACD/Index Name]
2-Methyl-3-(2-methyl-2,3-diphenyl-4-morpholinyl)-1-phenyl-1-propanon [German] [ACD/IUPAC Name]
2-Methyl-3-(2-methyl-2,3-diphenyl-4-morpholinyl)-1-phenyl-1-propanone [ACD/IUPAC Name]
2-Méthyl-3-(2-méthyl-2,3-diphényl-4-morpholinyl)-1-phényl-1-propanone [French] [ACD/IUPAC Name]
2-Methyl-3-(2-methyl-2,3-diphenylmorpholin-4-yl)-1-phenylpropan-1-one
117278-53-2 [RN]
13672-05-4 [RN]
2-Methyl-2,3-phenyl-3-methyltetrahydroxazine propiophenone
Mpmth-PR

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

Density: 1.1±0.1 g/cm3
Boiling Point: 533.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.7±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 120.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 3067.26
ACD/KOC (pH 5.5): 8061.74
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8657.41
ACD/KOC (pH 7.4): 22754.44
Polar Surface Area: 30 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 365.7±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-010  (Modified Grain method)
    Subcooled liquid VP: 2.93E-008 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):  1.322
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90494 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.193E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -10.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2119
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8842  (months      )
   Biowin4 (Primary Survey Model) :   2.8126  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2220
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5050
 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):  3.91E-006 Pa (2.93E-008 mm Hg)
  Log Koa (Koawin est  ): 15.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.768 
       Octanol/air (Koa) model:  1.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.9279 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.149E+005
      Log Koc:  5.498 

 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 = 2.405 (BCF = 254.2)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.304E+009  hours   (9.599E+007 days)
    Half-Life from Model Lake : 2.513E+010  hours   (1.047E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       8.19e-005       1.2          1000       
   Water     5.68            1.44e+003    1000       
   Soil      71.9            2.88e+003    1000       
   Sediment  22.5            1.3e+004     0          
     Persistence Time: 3.65e+003 hr

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