ChemSpider 2D Image | portentol | C17H26O5

portentol

  • Molecular FormulaC17H26O5
  • Average mass310.385 Da
  • Monoisotopic mass310.178009 Da
  • ChemSpider ID10192631
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(1S,2S,3S,3'R,4R,4'R,5'S,6'R,8R)-4'-Hydroxy-1,3,3',5',6',8-hexamethyltetrahydro-6H,7H-spiro[5-oxabicyclo[2.2.2]octane-2,2'-pyran]-6,7-dione [ACD/IUPAC Name]
21795-25-5 [RN]
portentol
Spiro[2-oxabicyclo[2.2.2]octane-5,2'-[2H]pyran]-3,8-dione, tetrahydro-4'-hydroxy-3',4,5',6,6',7-hexamethyl-, (1R,3'R,4S,4'R,5S,5'S,6S,6'R,7R)- [ACD/Index Name]

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

0726883SQG [DBID]
UNII:0726883SQG [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 484.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.4±6.0 kJ/mol
Flash Point: 174.2±22.2 °C
Index of Refraction: 1.523
Molar Refractivity: 79.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.82
ACD/KOC (pH 5.5): 228.01
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.82
ACD/KOC (pH 7.4): 228.01
Polar Surface Area: 73 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 43.1±5.0 dyne/cm
Molar Volume: 261.1±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-010  (Modified Grain method)
    Subcooled liquid VP: 1.9E-008 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):  8581
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2933.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.141E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -12.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2243
   Biowin2 (Non-Linear Model)     :   0.0285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3580  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6376
   Biowin6 (MITI Non-Linear Model):   0.0953
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3782
 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):  2.53E-006 Pa (1.9E-008 mm Hg)
  Log Koa (Koawin est  ): 13.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18 
       Octanol/air (Koa) model:  2.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.0163 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.386E+010  hours   (3.494E+009 days)
    Half-Life from Model Lake : 9.149E+011  hours   (3.812E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.12e-006       4.07         1000       
   Water     43.2            900          1000       
   Soil      56.7            1.8e+003     1000       
   Sediment  0.0872          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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