ChemSpider 2D Image | (5alpha)-17-Allyl-14-hydroxy-6-oxo-4,5-epoxymorphinan-3-yl hydrogen sulfate | C19H21NO7S

(5α)-17-Allyl-14-hydroxy-6-oxo-4,5-epoxymorphinan-3-yl hydrogen sulfate

  • Molecular FormulaC19H21NO7S
  • Average mass407.438 Da
  • Monoisotopic mass407.103882 Da
  • ChemSpider ID4677910

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5α)-17-Allyl-14-hydroxy-6-oxo-4,5-epoxymorphinan-3-yl hydrogen sulfate [ACD/IUPAC Name]
(5α)-17-Allyl-14-hydroxy-6-oxo-4,5-epoxymorphinan-3-ylhydrogensulfat [German] [ACD/IUPAC Name]
34707-87-4 [RN]
Hydrogénosulfate de (5α)-17-allyl-14-hydroxy-6-oxo-4,5-époxymorphinane-3-yle [French] [ACD/IUPAC Name]
Morphinan-6-one, 4,5-epoxy-14-hydroxy-17-(2-propen-1-yl)-3-(sulfooxy)-, (5α)- [ACD/Index Name]
156047-22-2 [RN]
Morphinan-6-one, 4,5-epoxy-14-hydroxy-17-(2-propenyl)-3-(sulfooxy)-, (5α)-
Naloxone-3-ethereal sulfate
Naloxone-3-sulfate

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.700
Molar Refractivity: 97.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): -2.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 122 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 83.1±5.0 dyne/cm
Molar Volume: 253.3±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) =  -2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-015  (Modified Grain method)
    Subcooled liquid VP: 3.87E-013 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):  1e+006
       log Kow used: -2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.685E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.34  (KowWin est)
  Log Kaw used:  -17.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3601
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5886  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6331  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1265
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4192
 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):  5.16E-011 Pa (3.87E-013 mm Hg)
  Log Koa (Koawin est  ): 14.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.81E+004 
       Octanol/air (Koa) model:  209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 544.2107 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.151 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.387500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.306 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  220.6
      Log Koc:  2.344 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.021E+015  hours   (3.759E+014 days)
    Half-Life from Model Lake : 9.842E+016  hours   (4.101E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.44e-006       0.425        1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

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