ChemSpider 2D Image | PEG dithiol | C6H14O2S2

PEG dithiol

  • Molecular FormulaC6H14O2S2
  • Average mass182.304 Da
  • Monoisotopic mass182.043518 Da
  • ChemSpider ID76437

More details:

Featured data source
The Merck Index Online

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

1,2-Bis(2-mercaptoethoxy)ethane
14970-87-7 [RN]
2,2'-(1,2-Ethanediylbis(oxy))bis(ethanethiol)
2,2'-(Ethylenedioxy)diethanethiol
2,2'-[1,2-Ethandiylbis(oxy)]diethanthiol [German] [ACD/IUPAC Name]
2,2'-[1,2-Ethanediylbis(oxy)]diethanethiol [ACD/IUPAC Name]
2,2'-[1,2-Éthanediylbis(oxy)]diéthanethiol [French] [ACD/IUPAC Name]
2,2'-[Ethane-1,2-diylbis(oxy)]diethanethiol
2-[2-(2-sulfanylethoxy)ethoxy]ethanethiol
239-044-2 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1901671 [DBID]
83CA1M23NC [DBID]
465178_ALDRICH [DBID]
NCIOpen2_001476 [DBID]
NSC 94782 [DBID]
NSC94782 [DBID]
UNII:83CA1M23NC [DBID]
UNII-83CA1M23NC [DBID]
ZINC04501372 [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: 257.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 109.2±24.6 °C
Index of Refraction: 1.495
Molar Refractivity: 49.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.36
ACD/KOC (pH 5.5): 145.32
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.28
ACD/KOC (pH 7.4): 143.70
Polar Surface Area: 96 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 168.4±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0153  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.459e+004
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11553 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-008  atm-m3/mole
   Group Method:   9.30E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.515E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -5.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0340
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7790  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4692
   Biowin6 (MITI Non-Linear Model):   0.4075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4775
 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):  2.04 Pa (0.0153 mm Hg)
  Log Koa (Koawin est  ): 6.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-006 
       Octanol/air (Koa) model:  9.25E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.31E-005 
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  7.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.0276 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.891 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.54E-005 (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: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:   8.5E+006  hours   (3.542E+005 days)
    Half-Life from Model Lake : 9.273E+007  hours   (3.864E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00212         1.78         1000       
   Water     36.8            360          1000       
   Soil      63.1            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 591 hr

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