ChemSpider 2D Image | 1,4:3,6-Dianhydro-1,3-dithio-D-iditol | C6H10O2S2

1,4:3,6-Dianhydro-1,3-dithio-D-iditol

  • Molecular FormulaC6H10O2S2
  • Average mass178.272 Da
  • Monoisotopic mass178.012222 Da
  • ChemSpider ID167669

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1,4:3,6-Dianhydro-1,3-dithio-D-iditol [ACD/IUPAC Name]
1,4:3,6-Dianhydro-1,3-dithio-D-iditol [German] [ACD/IUPAC Name]
1,4:3,6-Dianhydro-1,3-dithio-D-iditol [French] [ACD/IUPAC Name]
D-Iditol, 1,4:3,6-dianhydro-1,3-dithio- [ACD/Index Name]
(3R,3AS,6R,6AS)-HEXAHYDROTHIENO[3,2-B]THIOPHENE-3,6-DIOL
1,4-3,6-Bis(thioanhydro)-D-iditol
35396-08-8 [RN]
7,8-Dimethoxy-4-phenyl-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]isoindol-3-one [ACD/IUPAC Name]
D-Iditol, 1,3,4,6-tetradeoxy-1,4:3,6-diepithio-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 395.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 74.7±6.0 kJ/mol
Flash Point: 192.2±26.6 °C
Index of Refraction: 1.709
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.18
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.97
ACD/KOC (pH 5.5): 56.58
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.97
ACD/KOC (pH 7.4): 56.58
Polar Surface Area: 91 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 68.6±3.0 dyne/cm
Molar Volume: 115.9±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) =  -0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-006  (Modified Grain method)
    Subcooled liquid VP: 3.39E-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):  3.329e+005
       log Kow used: -0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3516e+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 :   5.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.841E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.91  (KowWin est)
  Log Kaw used:  -9.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9801
   Biowin2 (Non-Linear Model)     :   0.9378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1252  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8494  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5933
   Biowin6 (MITI Non-Linear Model):   0.3414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0194
 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):  0.00452 Pa (3.39E-005 mm Hg)
  Log Koa (Koawin est  ): 8.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000664 
       Octanol/air (Koa) model:  0.000145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0234 
       Mackay model           :  0.0504 
       Octanol/air (Koa) model:  0.0115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.0528 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0369 (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: -0.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.533E+008  hours   (6.387E+006 days)
    Half-Life from Model Lake : 1.672E+009  hours   (6.967E+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       0.000123        5.46         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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