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ChemSpider 2D Image | Diisopropyltrisulfane | C6H14S3

Diisopropyltrisulfane

  • Molecular FormulaC6H14S3
  • Average mass182.370 Da
  • Monoisotopic mass182.025757 Da
  • ChemSpider ID72298

More details:






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

1,3-Bis(1-methylethyl)trisulfane
1,3-Diisopropyl trisulfide [ACD/IUPAC Name]
1Y1&SSSY1&1 [WLN]
227-703-7 [EINECS]
5943-34-0 [RN]
Diisopropyltrisulfan [German] [ACD/IUPAC Name]
Diisopropyltrisulfane [ACD/IUPAC Name]
Diisopropyltrisulfane [French] [ACD/IUPAC Name]
Trisulfane, 1,3-bis(1-methylethyl)- [ACD/Index Name]
More...

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

4FQ8084070 [DBID]
UNII:4FQ8084070 [DBID]
UNII-4FQ8084070 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 243.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 96.0±19.7 °C
Index of Refraction: 1.544
Molar Refractivity: 53.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 453.95
ACD/KOC (pH 5.5): 2776.44
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 453.95
ACD/KOC (pH 7.4): 2776.44
Polar Surface Area: 76 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 170.2±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0697  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  37.8
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.424E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -0.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6607
   Biowin2 (Non-Linear Model)     :   0.6033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7962  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0699
   Biowin6 (MITI Non-Linear Model):   0.0541
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1861
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8834
     BioHC Half-Life (days)     :   7.6455

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.79 Pa (0.0659 mm Hg)
  Log Koa (Koawin est  ): 4.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41E-007 
       Octanol/air (Koa) model:  5.06E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.23E-005 
       Mackay model           :  2.73E-005 
       Octanol/air (Koa) model:  4.05E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 480.9331 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.013 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.98E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  656.7
      Log Koc:  2.817 

 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 = 2.142 (BCF = 138.6)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.00582 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.514  hours
    Half-Life from Model Lake :      129.7  hours   (5.406 days)

 Removal In Wastewater Treatment:
    Total removal:              72.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:    12.53  percent
    Total to Air:               60.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.154           0.534        1000       
   Water     21.2            360          1000       
   Soil      77.3            720          1000       
   Sediment  1.39            3.24e+003    0          
     Persistence Time: 296 hr




                    

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