ChemSpider 2D Image | methyldesorphine | C18H21NO2

methyldesorphine

  • Molecular FormulaC18H21NO2
  • Average mass283.365 Da
  • Monoisotopic mass283.157227 Da
  • ChemSpider ID4515065

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5a)-6,7-Didehydro-4,5-epoxy-6,17-dimethylmorphinan-3-ol
(5α)-6,17-Dimethyl-6,7-didehydro-4,5-epoxymorphinan-3-ol [ACD/IUPAC Name]
(5α)-6,17-Dimethyl-6,7-didehydro-4,5-epoxymorphinan-3-ol [German] [ACD/IUPAC Name]
(5α)-6,17-Diméthyl-6,7-didéhydro-4,5-époxymorphinane-3-ol [French] [ACD/IUPAC Name]
16008-36-9 [RN]
240-139-6 [EINECS]
4,5α-Epoxy-6,N-dimethyl-6-morphinen-3-ol
Methyldesomorphine
methyldesorphine [BAN] [INN] [Wiki]
méthyldésorphine [French] [INN]
More...

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

349 [DBID]
DEA No. 9302 [DBID]
MK 57 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 423.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 209.8±28.7 °C
Index of Refraction: 1.673
Molar Refractivity: 80.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.08
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 3.89
ACD/KOC (pH 7.4): 43.53
Polar Surface Area: 33 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 215.7±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-007  (Modified Grain method)
    Subcooled liquid VP: 2.99E-006 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):  632.8
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.939 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.953E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -9.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5258
   Biowin2 (Non-Linear Model)     :   0.2267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0294  (months      )
   Biowin4 (Primary Survey Model) :   3.0457  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1756
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1013
 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):  0.000399 Pa (2.99E-006 mm Hg)
  Log Koa (Koawin est  ): 12.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00753 
       Octanol/air (Koa) model:  0.664 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.214 
       Mackay model           :  0.376 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 286.4355 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.886 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.813E+004
      Log Koc:  4.992 

 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 = 1.457 (BCF = 28.63)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.726E+008  hours   (7.192E+006 days)
    Half-Life from Model Lake : 1.883E+009  hours   (7.846E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       4.03e-005       0.373        1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.189           1.3e+004     0          
     Persistence Time: 2.57e+003 hr

Click to predict properties on the Chemicalize site


Advertisement