ChemSpider 2D Image | 17-(Cyclopropylmethyl)morphinan-3-ol | C20H27NO

17-(Cyclopropylmethyl)morphinan-3-ol

  • Molecular FormulaC20H27NO
  • Average mass297.435 Da
  • Monoisotopic mass297.209259 Da
  • ChemSpider ID4514407
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

17-(Cyclopropylmethyl)morphinan-3-ol [ACD/IUPAC Name]
17-(Cyclopropylmethyl)morphinan-3-ol [German] [ACD/IUPAC Name]
17-(Cyclopropylméthyl)morphinane-3-ol [French] [ACD/IUPAC Name]
Morphinan-3-ol, 17-(cyclopropylmethyl)- [ACD/Index Name]
(-)-3-Hydroxy-N-cyclopropylmethylmorphinan
6129-26-6 [RN]
Cyclorphan
Morphinan, (-)-3-hydroxy-N-cyclopropylmethyl-
Morphinan-3-ol, 17-(cyclopropylmethyl)- (8CI,9CI)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 458.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 232.5±27.4 °C
Index of Refraction: 1.630
Molar Refractivity: 88.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.24
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 18.93
ACD/KOC (pH 7.4): 103.37
Polar Surface Area: 23 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 249.4±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-009  (Modified Grain method)
    Subcooled liquid VP: 7.18E-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):  1.214
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.66356 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.285E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -6.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3755
   Biowin2 (Non-Linear Model)     :   0.0172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2349  (months      )
   Biowin4 (Primary Survey Model) :   3.1066  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2540
   Biowin6 (MITI Non-Linear Model):   0.0376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5966
 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):  9.57E-006 Pa (7.18E-008 mm Hg)
  Log Koa (Koawin est  ): 11.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.313 
       Octanol/air (Koa) model:  0.0275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.687 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 343.5067 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.419 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 Hrs
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.722E+004
      Log Koc:  4.236 

 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 = 2.925 (BCF = 840.5)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.016E+004  hours   (3757 days)
    Half-Life from Model Lake : 9.837E+005  hours   (4.099E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.0164          0.71         1000       
   Water     10.6            1.44e+003    1000       
   Soil      72.4            2.88e+003    1000       
   Sediment  17              1.3e+004     0          
     Persistence Time: 1.98e+003 hr




                    

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