ChemSpider 2D Image | (5beta,6beta)-6-Azido-17-(cyclopropylmethyl)-4,5-epoxymorphinan-3-ol | C20H24N4O2

(5β,6β)-6-Azido-17-(cyclopropylmethyl)-4,5-epoxymorphinan-3-ol

  • Molecular FormulaC20H24N4O2
  • Average mass352.430 Da
  • Monoisotopic mass352.189911 Da
  • ChemSpider ID4590095

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5β,6β)-6-Azido-17-(cyclopropylmethyl)-4,5-epoxymorphinan-3-ol [ACD/IUPAC Name]
(5β,6β)-6-Azido-17-(cyclopropylmethyl)-4,5-epoxymorphinan-3-ol [German] [ACD/IUPAC Name]
(5β,6β)-6-Azido-17-(cyclopropylméthyl)-4,5-époxymorphinane-3-ol [French] [ACD/IUPAC Name]
Morphinan-3-ol, 6-azido-17-(cyclopropylmethyl)-4,5-epoxy-, (5β,6β)- [ACD/Index Name]
56337-94-1 [RN]
CAM
Morphinan-3,ol, 6-azido-17-(cyclopropylmethyl)-4,5-epoxy-, (5-α,6-β)-
Morphinan-3-ol, 6-azido-17-(cyclopropylmethyl)-4,5-epoxy-, (5α,6β)- [ACD/Index Name]
N-Cyclopropylmethylnorazidomorphine

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.38
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 17.99
ACD/KOC (pH 7.4): 170.00
Polar Surface Area: 45 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-015  (Modified Grain method)
    Subcooled liquid VP: 1.02E-012 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: -2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8064 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 :   4.48E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.115E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.72  (KowWin est)
  Log Kaw used:  -18.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4925
   Biowin2 (Non-Linear Model)     :   0.0978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8746  (months      )
   Biowin4 (Primary Survey Model) :   2.9446  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0844
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5615
 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):  1.36E-010 Pa (1.02E-012 mm Hg)
  Log Koa (Koawin est  ): 16.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+004 
       Octanol/air (Koa) model:  2.55E+003 
   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 = 215.7024 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.068E+004
      Log Koc:  4.315 

 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: -2.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.457E+017  hours   (1.024E+016 days)
    Half-Life from Model Lake :  2.68E+018  hours   (1.117E+017 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       8.71e-008       1.19         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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