ChemSpider 2D Image | (5alpha,6beta)-6-Chloro-3-methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan | C18H20ClNO2

(5α,6β)-6-Chloro-3-methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan

  • Molecular FormulaC18H20ClNO2
  • Average mass317.810 Da
  • Monoisotopic mass317.118256 Da
  • ChemSpider ID4588984
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(5α,6β)-6-Chlor-3-methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan [German] [ACD/IUPAC Name]
(5α,6β)-6-Chloro-3-methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan [ACD/IUPAC Name]
(5α,6β)-6-Chloro-3-méthoxy-17-méthyl-7,8-didéhydro-4,5-époxymorphinane [French] [ACD/IUPAC Name]
Morphinan, 6-chloro-7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, (5α,6β)- [ACD/Index Name]
4-27-00-02072 [Beilstein]
467-08-3 [RN]
Codide, α-chloro-
Morphinan, 6-α-chloro-7,8-didehydro-4,5-α-epoxy-3-methoxy-17-methyl-
α-Chlorocodide

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

BRN 0095000 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 450.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 226.2±28.7 °C
Index of Refraction: 1.649
Molar Refractivity: 86.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): -0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.94
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 7.32
ACD/KOC (pH 7.4): 97.62
Polar Surface Area: 22 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 236.6±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.98E-007  (Modified Grain method)
    Subcooled liquid VP: 1.88E-005 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):  1364
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  542.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.753E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -5.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5991
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8394  (months      )
   Biowin4 (Primary Survey Model) :   2.8277  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1120
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7576
 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):  0.00251 Pa (1.88E-005 mm Hg)
  Log Koa (Koawin est  ): 8.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  2.74E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0414 
       Mackay model           :  0.0874 
       Octanol/air (Koa) model:  0.00218 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 541.7180 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.216 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   336.074982 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.910 Min
   Fraction sorbed to airborne particulates (phi): 0.0644 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  908.3
      Log Koc:  2.958 

 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 = 0.975 (BCF = 9.439)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.144E+004  hours   (1310 days)
    Half-Life from Model Lake : 3.431E+005  hours   (1.43E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.00294         0.0698       1000       
   Water     26.3            1.44e+003    1000       
   Soil      73.6            2.88e+003    1000       
   Sediment  0.132           1.3e+004     0          
     Persistence Time: 1.16e+003 hr




                    

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