ChemSpider 2D Image | (3aR,4S,8R,8aR)-8-Methoxy-2,2-dimethylhexahydrospiro[cyclohepta[d][1,3]dioxole-6,2'-[1,3]dithian]-4-ol | C14H24O4S2

(3aR,4S,8R,8aR)-8-Methoxy-2,2-dimethylhexahydrospiro[cyclohepta[d][1,3]dioxole-6,2'-[1,3]dithian]-4-ol

  • Molecular FormulaC14H24O4S2
  • Average mass320.468 Da
  • Monoisotopic mass320.111603 Da
  • ChemSpider ID8262918

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aR,4S,8R,8aR)-8-Methoxy-2,2-dimethylhexahydrospiro[cyclohepta[d][1,3]dioxole-6,2'-[1,3]dithian]-4-ol [ACD/IUPAC Name]
Spiro[6H-cyclohepta[d]-1,3-dioxole-6,2'-[1,3]dithian]-4-ol, hexahydro-8-methoxy-2,2-dimethyl-, (3aR,4S,8R,8aR)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 470.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 84.4±6.0 kJ/mol
Flash Point: 238.0±28.7 °C
Index of Refraction: 1.581
Molar Refractivity: 83.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 49.87
ACD/KOC (pH 5.5): 571.35
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 49.87
ACD/KOC (pH 7.4): 571.35
Polar Surface Area: 99 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 250.5±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.16E-009  (Modified Grain method)
    Subcooled liquid VP: 1.85E-007 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):  8.933
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2515.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.380E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -13.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6562
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2007  (months      )
   Biowin4 (Primary Survey Model) :   3.1787  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2092
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1523
 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):  2.47E-005 Pa (1.85E-007 mm Hg)
  Log Koa (Koawin est  ): 16.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  9.98E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.815 
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.5753 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.861 (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 = 2.021 (BCF = 104.9)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.138E+011  hours   (2.141E+010 days)
    Half-Life from Model Lake : 5.605E+012  hours   (2.335E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       6.36e-008       3.27         1000       
   Water     9.15            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.849           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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