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Search term: KSIXZNJKBYULDY (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 3,5-Dimethyl-2,4-dithiatricyclo[3.3.1.1~3,7~]decane-1,7-diol | C10H16O2S2

3,5-Dimethyl-2,4-dithiatricyclo[3.3.1.13,7]decane-1,7-diol

  • Molecular FormulaC10H16O2S2
  • Average mass232.363 Da
  • Monoisotopic mass232.059174 Da
  • ChemSpider ID504881

More details:

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

2,4-Dithiatricyclo[3.3.1.1(3,7)]decane-1,7-diol, 3,5-dimethyl-
2,4-Dithiatricyclo[3.3.1.13,7]decane-1,7-diol, 3,5-dimethyl- [ACD/Index Name]
3,5-Dimethyl-2,4-dithiatricyclo[3.3.1.13,7]decan-1,7-diol [German] [ACD/IUPAC Name]
3,5-Dimethyl-2,4-dithiatricyclo[3.3.1.13,7]decane-1,7-diol [ACD/IUPAC Name]
3,5-Diméthyl-2,4-dithiatricyclo[3.3.1.13,7]décane-1,7-diol [French] [ACD/IUPAC Name]
4,6-Dithiaadamantane-1,3-diol, 5,7-dimethyl-, (±)-
4,6-Dithiaadamantane-1,3-diol, 5,7-dimethyl-, (±)-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 367.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.0±6.0 kJ/mol
Flash Point: 178.6±26.6 °C
Index of Refraction: 1.747
Molar Refractivity: 61.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.58
ACD/KOC (pH 5.5): 213.21
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.58
ACD/KOC (pH 7.4): 213.20
Polar Surface Area: 91 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 95.6±3.0 dyne/cm
Molar Volume: 151.4±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.62E-007  (Modified Grain method)
    Subcooled liquid VP: 1.03E-005 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):  159.1
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2485.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.656E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -9.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0988
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8372  (months      )
   Biowin4 (Primary Survey Model) :   2.8987  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3711
   Biowin6 (MITI Non-Linear Model):   0.1678
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1400
 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):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 12.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  0.394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5981 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.195 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.111 (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 = 1.346 (BCF = 22.17)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.279E+008  hours   (5.328E+006 days)
    Half-Life from Model Lake : 1.395E+009  hours   (5.812E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       4.17e-005       8.39         1000       
   Water     13              1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

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