ChemSpider 2D Image | (1R,3S,6S,8R,10R)-8-Hydroxy-3,10-dimethyl-2,9-dioxatricyclo[4.3.1.0~3,8~]decan-5-one | C10H14O4

(1R,3S,6S,8R,10R)-8-Hydroxy-3,10-dimethyl-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one

  • Molecular FormulaC10H14O4
  • Average mass198.216 Da
  • Monoisotopic mass198.089203 Da
  • ChemSpider ID9151647

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,3S,6S,8R,10R)-8-Hydroxy-3,10-dimethyl-2,9-dioxatricyclo[4.3.1.03,8]decan-5-on [German] [ACD/IUPAC Name]
(1R,3S,6S,8R,10R)-8-Hydroxy-3,10-dimethyl-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one [ACD/IUPAC Name]
(1R,3S,6S,8R,10R)-8-Hydroxy-3,10-diméthyl-2,9-dioxatricyclo[4.3.1.03,8]décan-5-one [French] [ACD/IUPAC Name]
2,5-Methano-1,3-benzodioxol-6(5H)-one, tetrahydro-3a-hydroxy-7a,8-dimethyl-, (2R,3aR,5S,7aS,8R)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 323.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 65.6±6.0 kJ/mol
Flash Point: 129.2±21.4 °C
Index of Refraction: 1.566
Molar Refractivity: 47.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.58
ACD/KOC (pH 5.5): 48.33
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.58
ACD/KOC (pH 7.4): 48.33
Polar Surface Area: 56 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 144.5±3.0 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) =  -0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000165 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):  1.984e+005
       log Kow used: -0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0841e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.535E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.16  (KowWin est)
  Log Kaw used:  -11.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4026
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2971  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2132  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4560
   Biowin6 (MITI Non-Linear Model):   0.1603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0196
 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):  0.022 Pa (0.000165 mm Hg)
  Log Koa (Koawin est  ): 11.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  0.075 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0049 
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  0.857 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0810 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.880 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00785 (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: -0.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.488E+010  hours   (6.2E+008 days)
    Half-Life from Model Lake : 1.623E+011  hours   (6.763E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.76e-007       7.76         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 979 hr

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