ChemSpider 2D Image | Desomorphine | C17H21NO2

Desomorphine

  • Molecular FormulaC17H21NO2
  • Average mass271.354 Da
  • Monoisotopic mass271.157227 Da
  • ChemSpider ID4515044
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(5a)-17-methyl-4,5-epoxymorphinan-3-ol
(5α)-17-Methyl-4,5-epoxymorphinan-3-ol [ACD/IUPAC Name]
(5α)-17-Methyl-4,5-epoxymorphinan-3-ol [German] [ACD/IUPAC Name]
(5α)-17-Méthyl-4,5-époxymorphinane-3-ol [French] [ACD/IUPAC Name]
200-835-2 [EINECS]
207-045-7 [EINECS]
4,5a-Epoxy-17-methylmorphinan-3-ol
427-00-9 [RN]
7OP86J5E33
Desomorfin [Czech]
More...

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

610 [DBID]
DEA No. 9055 [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: 426.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 211.5±28.7 °C
Index of Refraction: 1.665
Molar Refractivity: 76.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 1.54
ACD/KOC (pH 7.4): 20.20
Polar Surface Area: 33 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 206.3±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-007  (Modified Grain method)
    Subcooled liquid VP: 6.22E-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):  1425
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  159.26 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 :   4.14E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.116E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -9.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5316
   Biowin2 (Non-Linear Model)     :   0.2579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0560  (months      )
   Biowin4 (Primary Survey Model) :   3.0631  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2442
   Biowin6 (MITI Non-Linear Model):   0.0470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1882
 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):  0.000829 Pa (6.22E-006 mm Hg)
  Log Koa (Koawin est  ): 12.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00362 
       Octanol/air (Koa) model:  0.428 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.116 
       Mackay model           :  0.224 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.6325 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.17 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.936E+004
      Log Koc:  4.773 

 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 = 1.201 (BCF = 15.88)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.33E+008  hours   (9.707E+006 days)
    Half-Life from Model Lake : 2.541E+009  hours   (1.059E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       2.8e-005        1.25         1000       
   Water     15              1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.122           1.3e+004     0          
     Persistence Time: 2.34e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement