ChemSpider 2D Image | 14-Phenylpropoxymetopon | C27H31NO4

14-Phenylpropoxymetopon

  • Molecular FormulaC27H31NO4
  • Average mass433.539 Da
  • Monoisotopic mass433.225311 Da
  • ChemSpider ID8413692
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(5α)-3-Hydroxy-5,17-dimethyl-14-(3-phenylpropoxy)-4,5-epoxymorphinan-6-on [German] [ACD/IUPAC Name]
(5α)-3-Hydroxy-5,17-dimethyl-14-(3-phenylpropoxy)-4,5-epoxymorphinan-6-one [ACD/IUPAC Name]
(5α)-3-Hydroxy-5,17-diméthyl-14-(3-phénylpropoxy)-4,5-époxymorphinane-6-one [French] [ACD/IUPAC Name]
14-Phenylpropoxymetopon
Morphinan-6-one, 4,5-epoxy-3-hydroxy-5,17-dimethyl-14-(3-phenylpropoxy)-, (5α)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 596.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 314.8±30.1 °C
Index of Refraction: 1.653
Molar Refractivity: 121.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 9.54
ACD/KOC (pH 5.5): 55.53
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 298.68
ACD/KOC (pH 7.4): 1738.01
Polar Surface Area: 59 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 61.6±5.0 dyne/cm
Molar Volume: 332.4±5.0 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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-012  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  8.258
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5833 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.878E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -14.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0713
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1893  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4266  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0561
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8730
 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):  3.25E-008 Pa (2.44E-010 mm Hg)
  Log Koa (Koawin est  ): 18.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  92.2 
       Octanol/air (Koa) model:  2.11E+006 
   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 = 266.8636 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.858 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.991E+005
      Log Koc:  5.299 

 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 = 2.337 (BCF = 217.1)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.916E+013  hours   (2.048E+012 days)
    Half-Life from Model Lake : 5.363E+014  hours   (2.234E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       2.35e-007       0.962        1000       
   Water     4.11            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.5             3.89e+004    0          
     Persistence Time: 8.06e+003 hr




                    

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