ChemSpider 2D Image | 2-[(Isopropoxydisulfanyl)oxy]propane | C6H14O2S2

2-[(Isopropoxydisulfanyl)oxy]propane

  • Molecular FormulaC6H14O2S2
  • Average mass182.304 Da
  • Monoisotopic mass182.043518 Da
  • ChemSpider ID9227448

More details:

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

2-[(Isopropoxydisulfanyl)oxy]propan [German] [ACD/IUPAC Name]
2-[(Isopropoxydisulfanyl)oxy]propane [ACD/IUPAC Name]
2-[(Isopropoxydisulfanyl)oxy]propane [French] [ACD/IUPAC Name]
Propane, 2,2'-[dithiobis(oxy)]bis- [ACD/Index Name]
1,2-Diisopropoxydisulfane
3359-04-4 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 200.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.9±3.0 kJ/mol
Flash Point: 75.2±22.6 °C
Index of Refraction: 1.495
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 133.40
ACD/KOC (pH 5.5): 1155.56
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 133.40
ACD/KOC (pH 7.4): 1155.56
Polar Surface Area: 69 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 169.0±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.15  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5297
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39256 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.793E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -1.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6608
   Biowin2 (Non-Linear Model)     :   0.6035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7963  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5847  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0701
   Biowin6 (MITI Non-Linear Model):   0.0542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1861
 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):  18.5 Pa (0.139 mm Hg)
  Log Koa (Koawin est  ): 2.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-007 
       Octanol/air (Koa) model:  5.79E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.85E-006 
       Mackay model           :  1.29E-005 
       Octanol/air (Koa) model:  4.64E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.3371 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.4E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1211
      Log Koc:  3.083 

 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 = 0.207 (BCF = 1.609)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.00157 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.881  hours
    Half-Life from Model Lake :      133.7  hours   (5.572 days)

 Removal In Wastewater Treatment:
    Total removal:              40.05  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.22  percent
    Total to Air:               38.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.26            1.03         1000       
   Water     74.8            360          1000       
   Soil      23.8            720          1000       
   Sediment  0.156           3.24e+003    0          
     Persistence Time: 90.6 hr

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