ChemSpider 2D Image | (5alpha)-17-(Cyclopropylmethyl)-3-hydroxy-7,8-didehydro-4,5-epoxymorphinan-6-one | C20H21NO3


  • Molecular FormulaC20H21NO3
  • Average mass323.386 Da
  • Monoisotopic mass323.152130 Da
  • ChemSpider ID4589099
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5α)-17-(Cyclopropylmethyl)-3-hydroxy-7,8-didehydro-4,5-epoxymorphinan-6-on [German] [ACD/IUPAC Name]
(5α)-17-(Cyclopropylmethyl)-3-hydroxy-7,8-didehydro-4,5-epoxymorphinan-6-one [ACD/IUPAC Name]
(5α)-17-(Cyclopropylméthyl)-3-hydroxy-7,8-didéhydro-4,5-époxymorphinane-6-one [French] [ACD/IUPAC Name]
Morphinan-6-one, 17-(cyclopropylmethyl)-7,8-didehydro-4,5-epoxy-3-hydroxy-, (5α)- [ACD/Index Name]
91265-68-8 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 524.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 271.1±30.1 °C
Index of Refraction: 1.707
Molar Refractivity: 88.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): -0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 1.72
ACD/KOC (pH 7.4): 32.14
Polar Surface Area: 50 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 69.9±5.0 dyne/cm
Molar Volume: 227.0±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-009  (Modified Grain method)
    Subcooled liquid VP: 8.11E-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):  267.9
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.62 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.446E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -12.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5136
   Biowin2 (Non-Linear Model)     :   0.0955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9185  (months      )
   Biowin4 (Primary Survey Model) :   2.9658  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2612
   Biowin6 (MITI Non-Linear Model):   0.0272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4621
 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):  1.08E-005 Pa (8.11E-008 mm Hg)
  Log Koa (Koawin est  ): 15.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.277 
       Octanol/air (Koa) model:  1.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.5547 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.726E+004
      Log Koc:  4.571 

 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 = 1.583 (BCF = 38.24)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.943E+011  hours   (8.094E+009 days)
    Half-Life from Model Lake : 2.119E+012  hours   (8.83E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       4.13e-007       0.964        1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.249           1.3e+004     0          
     Persistence Time: 2.66e+003 hr


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