Found 24 results

Search term: MF = 'C_{5}H_{8}O_{3}S_{2}'
ChemSpider 2D Image | (4S)-4-Hydroxy-5,5-dimethyl-1,2-dithiolan-3-one 1-oxide | C5H8O3S2

(4S)-4-Hydroxy-5,5-dimethyl-1,2-dithiolan-3-one 1-oxide

  • Molecular FormulaC5H8O3S2
  • Average mass180.245 Da
  • Monoisotopic mass179.991486 Da
  • ChemSpider ID8416895

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(4S) 1-Oxyde de 4-hydroxy-5,5-diméthyl-1,2-dithiolan-3-one [French] [ACD/IUPAC Name]
(4S)-4-Hydroxy-5,5-dimethyl-1,2-dithiolan-3-on-1-oxid [German] [ACD/IUPAC Name]
(4S)-4-Hydroxy-5,5-dimethyl-1,2-dithiolan-3-one 1-oxide [ACD/IUPAC Name]
1,2-Dithiolan-3-one, 4-hydroxy-5,5-dimethyl-, 1-oxide, (4S)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 364.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 70.6±6.0 kJ/mol
Flash Point: 174.0±30.7 °C
Index of Refraction: 1.657
Molar Refractivity: 41.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.46
ACD/LogD (pH 5.5): -1.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.00
ACD/LogD (pH 7.4): -1.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.00
Polar Surface Area: 99 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 83.4±5.0 dyne/cm
Molar Volume: 113.3±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) =  -1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-006  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  1e+006
       log Kow used: -1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.502E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6365
   Biowin2 (Non-Linear Model)     :   0.4611
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7487  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4180
   Biowin6 (MITI Non-Linear Model):   0.2034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5149
 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):  0.00231 Pa (1.73E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0013 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0449 
       Mackay model           :  0.0942 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.4834 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0696 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -1.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.429E+009  hours   (5.953E+007 days)
    Half-Life from Model Lake : 1.558E+010  hours   (6.494E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.12e-006       1.12         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

Click to predict properties on the Chemicalize site


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