ChemSpider 2D Image | (4S,5R)-1,2-Dithiane-4,5-diol 1,1-dioxide | C4H8O4S2

(4S,5R)-1,2-Dithiane-4,5-diol 1,1-dioxide

  • Molecular FormulaC4H8O4S2
  • Average mass184.234 Da
  • Monoisotopic mass183.986404 Da
  • ChemSpider ID320644

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S,5R) 1,1-Dioxyde de -1,2-dithiane-4,5-diol [French] [ACD/IUPAC Name]
(4S,5R)-1,2-Dithian-4,5-diol-1,1-dioxid [German] [ACD/IUPAC Name]
(4S,5R)-1,2-Dithiane-4,5-diol 1,1-dioxide [ACD/IUPAC Name]
1,2-Dithiane-4,5-diol, 1,1-dioxide, (4S,5R)- [ACD/Index Name]
(-)-cis-1,1-Dioxo-1,2-dithiane-4,5-diol
(4S,5R)-1,1-Dioxo-1λ*6*-[1,2]dithiane-4,5-diol
(4S,5R)-1,1-dioxodithiane-4,5-diol
1,2-Dithiane-4,5-diol, 1,1-dioxide, cis
1,2-Dithiane-4,5-diol, 1,1-dioxide, cis-
120586-49-4 [RN]
More...

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

AIDS014245 [DBID]
AIDS-014245 [DBID]
AIDS088200 [DBID]
AIDS-088200 [DBID]
AIDS155388 [DBID]
AIDS-155388 [DBID]
NCI60_007212 [DBID]
NSC 624151 [DBID]
NSC624151 [DBID]
NSC693195 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 456.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±6.0 kJ/mol
Flash Point: 229.7±28.7 °C
Index of Refraction: 1.640
Molar Refractivity: 38.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.80
ACD/LogD (pH 5.5): -1.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.87
ACD/LogD (pH 7.4): -1.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.87
Polar Surface Area: 108 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 64.5±3.0 dyne/cm
Molar Volume: 106.5±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) =  -1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-007  (Modified Grain method)
    Subcooled liquid VP: 4.04E-006 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: -1.51 (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 :   1.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.134E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.51  (KowWin est)
  Log Kaw used:  -9.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9773
   Biowin2 (Non-Linear Model)     :   0.9327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1120  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8408  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5507
   Biowin6 (MITI Non-Linear Model):   0.3612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9405
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000539 Pa (4.04E-006 mm Hg)
  Log Koa (Koawin est  ): 7.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00557 
       Octanol/air (Koa) model:  1.85E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.167 
       Mackay model           :  0.308 
       Octanol/air (Koa) model:  0.00148 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.7468 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.199 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.238 (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: -1.51 (estimated)

 Volatilization from Water:
    Henry LC:  1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.947E+007  hours   (3.311E+006 days)
    Half-Life from Model Lake : 8.669E+008  hours   (3.612E+007 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       0.000288        0.973        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr

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