ChemSpider 2D Image | 17-Allyl-14-hydroxy-6-oxo-4,5-epoxymorphinan-3-yl 10-undecenoate | C30H39NO5

17-Allyl-14-hydroxy-6-oxo-4,5-epoxymorphinan-3-yl 10-undecenoate

  • Molecular FormulaC30H39NO5
  • Average mass493.634 Da
  • Monoisotopic mass493.282837 Da
  • ChemSpider ID17462959

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

10-Undécénoate de 17-allyl-14-hydroxy-6-oxo-4,5-époxymorphinane-3-yle [French] [ACD/IUPAC Name]
10-Undecenoic acid, 4,5-epoxy-14-hydroxy-6-oxo-17-(2-propen-1-yl)morphinan-3-yl ester [ACD/Index Name]
17-Allyl-14-hydroxy-6-oxo-4,5-epoxymorphinan-3-yl 10-undecenoate [ACD/IUPAC Name]
17-Allyl-14-hydroxy-6-oxo-4,5-epoxymorphinan-3-yl-10-undecenoat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 645.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 344.3±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 138.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 371.11
ACD/KOC (pH 5.5): 1043.10
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5699.50
ACD/KOC (pH 7.4): 16020.05
Polar Surface Area: 76 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 406.4±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-015  (Modified Grain method)
    Subcooled liquid VP: 6.08E-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):  0.2351
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031793 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.968E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -13.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3070
   Biowin2 (Non-Linear Model)     :   0.0385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4140  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7560  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4971
   Biowin6 (MITI Non-Linear Model):   0.0890
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8703
 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):  8.11E-011 Pa (6.08E-013 mm Hg)
  Log Koa (Koawin est  ): 18.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.7E+004 
       Octanol/air (Koa) model:  2.07E+006 
   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 = 303.7587 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.353 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 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    :  6.52E+004
      Log Koc:  4.814 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.375E-001  L/mol-sec
  Kb Half-Life at pH 8:      58.342  days   
  Kb Half-Life at pH 7:       1.597  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.387 (BCF = 243.5)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.194E+012  hours   (9.14E+010 days)
    Half-Life from Model Lake : 2.393E+013  hours   (9.971E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.00142         0.787        1000       
   Water     2.6             4.32e+003    1000       
   Soil      72.9            8.64e+003    1000       
   Sediment  24.5            3.89e+004    0          
     Persistence Time: 9.04e+003 hr

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