ChemSpider 2D Image | Bis(3-hydroxypropyl)trisulfide | C6H14O2S3

Bis(3-hydroxypropyl)trisulfide

  • Molecular FormulaC6H14O2S3
  • Average mass214.369 Da
  • Monoisotopic mass214.015594 Da
  • ChemSpider ID2338489

More details:

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

1-Propanol, 3,3'-trithiobis- [ACD/Index Name]
3,3'-(1,3-Trisulfandiyl)di(1-propanol) [German] [ACD/IUPAC Name]
3,3'-(1,3-Trisulfanediyl)di(1-propanol) [ACD/IUPAC Name]
3,3'-(1,3-Trisulfanediyl)di(1-propanol) [French] [ACD/IUPAC Name]
Bis(3-hydroxypropyl)trisulfide
29229-36-5 [RN]
3-{[(3-HYDROXYPROPYL)SULFANYL]DISULFANYL}PROPAN-1-OL

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

Density: 1.3±0.1 g/cm3
Boiling Point: 399.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.2±6.0 kJ/mol
Flash Point: 194.3±29.4 °C
Index of Refraction: 1.608
Molar Refractivity: 56.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.69
ACD/KOC (pH 5.5): 249.71
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.69
ACD/KOC (pH 7.4): 249.71
Polar Surface Area: 116 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 164.5±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-007  (Modified Grain method)
    Subcooled liquid VP: 1.38E-006 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):  2780
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.465E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -6.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9630
   Biowin2 (Non-Linear Model)     :   0.9003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0454  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7974  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6932
   Biowin6 (MITI Non-Linear Model):   0.7156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2576
 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):  0.000184 Pa (1.38E-006 mm Hg)
  Log Koa (Koawin est  ): 7.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0163 
       Octanol/air (Koa) model:  1.57E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.371 
       Mackay model           :  0.566 
       Octanol/air (Koa) model:  0.00126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 479.0695 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.075 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.468 (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 = 0.312 (BCF = 2.052)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  7.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.102E+005  hours   (4591 days)
    Half-Life from Model Lake : 1.202E+006  hours   (5.009E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.054           0.536        1000       
   Water     38.4            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0839          3.24e+003    0          
     Persistence Time: 413 hr

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