ChemSpider 2D Image | 17-(Cyclopropylmethyl)-3-hydroxy-4,14-dimethoxymorphinan-6-one | C22H29NO4

17-(Cyclopropylmethyl)-3-hydroxy-4,14-dimethoxymorphinan-6-one

  • Molecular FormulaC22H29NO4
  • Average mass371.470 Da
  • Monoisotopic mass371.209656 Da
  • ChemSpider ID8220305
  • defined stereocentres - 2 of 3 defined stereocentres


More details:






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

17-(Cyclopropylmethyl)-3-hydroxy-4,14-dimethoxymorphinan-6-on [German] [ACD/IUPAC Name]
17-(Cyclopropylmethyl)-3-hydroxy-4,14-dimethoxymorphinan-6-one [ACD/IUPAC Name]
17-(Cyclopropylméthyl)-3-hydroxy-4,14-diméthoxymorphinane-6-one [French] [ACD/IUPAC Name]
Morphinan-6-one, 17-(cyclopropylmethyl)-3-hydroxy-4,14-dimethoxy- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 544.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 283.1±30.1 °C
Index of Refraction: 1.618
Molar Refractivity: 101.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.59
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 19.23
ACD/KOC (pH 7.4): 246.85
Polar Surface Area: 59 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 290.1±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-010  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  1763
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1261.8 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 :   5.75E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.543E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -14.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0406
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5915  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7332  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2100
   Biowin6 (MITI Non-Linear Model):   0.0236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5046
 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):  2.27E-006 Pa (1.7E-008 mm Hg)
  Log Koa (Koawin est  ): 16.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32 
       Octanol/air (Koa) model:  4.89E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 261.3795 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.463 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.073E+004
      Log Koc:  4.031 

 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 = 0.583 (BCF = 3.83)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.963E+013  hours   (8.177E+011 days)
    Half-Life from Model Lake : 2.141E+014  hours   (8.921E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       2.39e-008       0.982        1000       
   Water     32.7            4.32e+003    1000       
   Soil      67.2            8.64e+003    1000       
   Sediment  0.0959          3.89e+004    0          
     Persistence Time: 2.3e+003 hr




                    

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