ChemSpider 2D Image | (4a'S,7a'R,12b'S)-4a',9'-dihydroxy-3'-methyl-1,1',2',3,3',4',4a',5'-octahydrospiro[indene-2,6'-[4,12]methano[1]benzofuro[3,2-e]isoquinolin]-7'(7a'H)-one | C25H25NO4

(4a'S,7a'R,12b'S)-4a',9'-dihydroxy-3'-methyl-1,1',2',3,3',4',4a',5'-octahydrospiro[indene-2,6'-[4,12]methano[1]benzofuro[3,2-e]isoquinolin]-7'(7a'H)-one

  • Molecular FormulaC25H25NO4
  • Average mass403.470 Da
  • Monoisotopic mass403.178345 Da
  • ChemSpider ID8176808
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






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

(1'S,13'R,17'S)-10',17'-Dihydroxy-4'-methyl-1,3-dihydro-14'H-spiro[indene-2,15'-[12]oxa[4]azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca[7(18),8,10]trien]-14'-one [ACD/IUPAC Name]
(4a'S,7a'R,12b'S)-4a',9'-dihydroxy-3'-methyl-1,1',2',3,3',4',4a',5'-octahydrospiro[indene-2,6'-[4,12]methano[1]benzofuro[3,2-e]isoquinolin]-7'(7a'H)-one
7-(Spiroindano)Oxymorphone
7-spiroindanyloxymorphone

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

Density: 1.5±0.1 g/cm3
Boiling Point: 632.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 336.3±31.5 °C
Index of Refraction: 1.742
Molar Refractivity: 110.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.76
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 46.66
ACD/KOC (pH 7.4): 321.90
Polar Surface Area: 70 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 79.4±5.0 dyne/cm
Molar Volume: 272.8±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-014  (Modified Grain method)
    Subcooled liquid VP: 9.49E-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):  42.69
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  231.26 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 :   2.14E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.939E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -18.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2170
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1676  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4063  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0263
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6733
 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):  1.27E-009 Pa (9.49E-012 mm Hg)
  Log Koa (Koawin est  ): 21.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E+003 
       Octanol/air (Koa) model:  6E+008 
   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 = 273.8915 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.117 Min
   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    :  3.125E+004
      Log Koc:  4.495 

 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 = 1.863 (BCF = 72.87)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.496E+016  hours   (2.29E+015 days)
    Half-Life from Model Lake : 5.995E+017  hours   (2.498E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       5.76e-009       0.937        1000       
   Water     5.28            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.358           3.89e+004    0          
     Persistence Time: 7.29e+003 hr




                    

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