ChemSpider 2D Image | beta-Chloromorphide | C17H18ClNO2

β-Chloromorphide

  • Molecular FormulaC17H18ClNO2
  • Average mass303.783 Da
  • Monoisotopic mass303.102600 Da
  • ChemSpider ID4591121
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

β-Chloromorphide
(5α,8β)-8-Chlor-17-methyl-6,7-didehydro-4,5-epoxymorphinan-3-ol [German] [ACD/IUPAC Name]
(5α,8β)-8-Chloro-17-methyl-6,7-didehydro-4,5-epoxymorphinan-3-ol [ACD/IUPAC Name]
(5α,8β)-8-Chloro-17-méthyl-6,7-didéhydro-4,5-époxymorphinane-3-ol [French] [ACD/IUPAC Name]
Chloromorphide [Wiki]
Morphide, β-chloro-
Morphinan-3-ol, 8-chloro-6,7-didehydro-4,5-epoxy-17-methyl-, (5α,8β)- [ACD/Index Name]
2-27-00-00081 [Beilstein]
60048-95-5 [RN]
8-Chloro-6,7-didehydro-4,5-epoxy-17-methylmorphinan-3-ol
More...

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

BRN 0102266 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 455.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 229.4±28.7 °C
Index of Refraction: 1.695
Molar Refractivity: 81.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.94
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 5.32
ACD/KOC (pH 7.4): 85.89
Polar Surface Area: 33 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 211.6±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-008  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  991
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.971 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.170E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -10.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4047
   Biowin2 (Non-Linear Model)     :   0.0332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8111  (months      )
   Biowin4 (Primary Survey Model) :   2.9157  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1144
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9504
 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):  0.000208 Pa (1.56E-006 mm Hg)
  Log Koa (Koawin est  ): 12.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0144 
       Octanol/air (Koa) model:  1.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.343 
       Mackay model           :  0.536 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.0040 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.439 (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 = 1.174 (BCF = 14.94)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.972E+008  hours   (3.322E+007 days)
    Half-Life from Model Lake : 8.697E+009  hours   (3.624E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       1.26e-005       0.584        1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 2.31e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement