ChemSpider 2D Image | 5,5-di(ethylthio)pentane-1,2,3,4-tetraol | C9H20O4S2

5,5-di(ethylthio)pentane-1,2,3,4-tetraol

  • Molecular FormulaC9H20O4S2
  • Average mass256.383 Da
  • Monoisotopic mass256.080292 Da
  • ChemSpider ID86246

More details:

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

5,5-Bis(ethylsulfanyl)-1,2,3,4-pentanetetrol [ACD/IUPAC Name]
5,5-Bis(éthylsulfanyl)-1,2,3,4-pentanetétrol [French] [ACD/IUPAC Name]
5,5-Bis(ethylsulfanyl)-1,2,3,4-pentantetrol [German] [ACD/IUPAC Name]
5,5-di(ethylthio)pentane-1,2,3,4-tetraol
13263-74-6 [RN]
1941-50-0 [RN]
43179-48-2 [RN]
5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol
5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol (non-preferred name)
5,5-bis(ethylthio)pentane-1,2,3,4-tetrol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3868/0164325 [DBID]
NSC 19774 [DBID]
NSC170213 [DBID]
NSC19655 [DBID]
NSC19774 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 496.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.0±6.0 kJ/mol
Flash Point: 240.5±27.4 °C
Index of Refraction: 1.583
Molar Refractivity: 65.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 35.76
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.04
ACD/KOC (pH 7.4): 35.76
Polar Surface Area: 132 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 196.6±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) =  0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-009  (Modified Grain method)
    Subcooled liquid VP: 1.85E-008 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):  1.508e+004
       log Kow used: 0.19 (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 :   8.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.886E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.19  (KowWin est)
  Log Kaw used:  -11.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2604
   Biowin2 (Non-Linear Model)     :   0.9789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2725  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9956  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5404
   Biowin6 (MITI Non-Linear Model):   0.5173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6226
 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):  2.47E-006 Pa (1.85E-008 mm Hg)
  Log Koa (Koawin est  ): 11.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  0.114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.8801 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.31
      Log Koc:  1.348 

 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: 0.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.143E+010  hours   (4.764E+008 days)
    Half-Life from Model Lake : 1.247E+011  hours   (5.197E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00015         1.29         1000       
   Water     33.8            208          1000       
   Soil      66.1            416          1000       
   Sediment  0.0594          1.87e+003    0          
     Persistence Time: 390 hr

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