ChemSpider 2D Image | 2,2'-Thiodiethanol diacetate | C8H14O4S

2,2'-Thiodiethanol diacetate

  • Molecular FormulaC8H14O4S
  • Average mass206.259 Da
  • Monoisotopic mass206.061279 Da
  • ChemSpider ID19096

More details:

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

2,2'-Thiodiethanol diacetate
224-276-9 [EINECS]
4275-28-9 [RN]
Diacétate de sulfanediyldi-2,1-éthanediyle [French] [ACD/IUPAC Name]
Ethanol, 2,2'-thiobis-, diacetate [ACD/Index Name]
Sulfandiyldi-2,1-ethandiyl-diacetat [German] [ACD/IUPAC Name]
Sulfanediyldi-2,1-ethanediyl diacetate [ACD/IUPAC Name]
Sulfanediyldiethane-2,1-diyl diacetate
2-([2-(Acetyloxy)ethyl]sulfanyl)ethyl acetate
2,2'-Thiobisethanol diacetate
More...

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

AI3-05542 [DBID]
BRN 1777857 [DBID]
NSC 5661 [DBID]
NSC5661 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 284.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 127.2±11.2 °C
Index of Refraction: 1.470
Molar Refractivity: 50.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.76
ACD/KOC (pH 5.5): 136.73
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.76
ACD/KOC (pH 7.4): 136.73
Polar Surface Area: 78 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 181.5±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0417  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5886
       log Kow used: 0.98 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.16e+004 mg/L (35 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6687.2 mg/L
    Wat Sol (Exper. database match) =  21600.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.85E-009  atm-m3/mole
   Group Method:   2.87E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.923E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -6.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9977
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0238  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0081  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9845
   Biowin6 (MITI Non-Linear Model):   0.9616
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1246
 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):  5.35 Pa (0.0401 mm Hg)
  Log Koa (Koawin est  ): 7.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61E-007 
       Octanol/air (Koa) model:  7.31E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.03E-005 
       Mackay model           :  4.49E-005 
       Octanol/air (Koa) model:  0.000585 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3821 E-12 cm3/molecule-sec
      Half-Life =     0.457 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.489 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.32
      Log Koc:  1.263 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.417E-001  L/mol-sec
  Kb Half-Life at pH 8:      33.193  days   
  Kb Half-Life at pH 7:     331.934  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.93E+006  hours   (1.221E+005 days)
    Half-Life from Model Lake : 3.196E+007  hours   (1.332E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00641         11           1000       
   Water     34.8            360          1000       
   Soil      65.1            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 606 hr

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