ChemSpider 2D Image | 3,5-Diethyl-1,2,4-trithiolane | C6H12S3

3,5-Diethyl-1,2,4-trithiolane

  • Molecular FormulaC6H12S3
  • Average mass180.355 Da
  • Monoisotopic mass180.010117 Da
  • ChemSpider ID454351

More details:






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

1,2,4-Trithiolane, 3,5-diethyl- [ACD/Index Name]
3,5-Diethyl-1,2,4-trithiolan [German] [ACD/IUPAC Name]
3,5-Diethyl-1,2,4-trithiolane [ACD/IUPAC Name]
3,5-Diéthyl-1,2,4-trithiolane [French] [ACD/IUPAC Name]
3,5-DIETHYL-1,2,4-TRITHIOLANE, CIS-
3,5-DIETHYL-1,2,4-TRITHIOLANE, TRANS-
T5SS DSTJ C2 E2 [WLN]
(?)-3,5-diethyl-1,2,4-trithiolane
(±)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane
3,5-Diethyl-1,2,4-Trithiolane (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H276S1B73A [DBID]
V2YE273DGE [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 262.3±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.0±3.0 kJ/mol
Flash Point: 113.7±21.3 °C
Index of Refraction: 1.559
Molar Refractivity: 52.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 158.09
ACD/KOC (pH 5.5): 1304.92
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 158.09
ACD/KOC (pH 7.4): 1304.92
Polar Surface Area: 76 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 162.3±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0148  (Modified Grain method)
    Subcooled liquid VP: 0.0278 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):  106.9
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.285E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -3.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6617
   Biowin2 (Non-Linear Model)     :   0.6101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8006  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5875  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3002
   Biowin6 (MITI Non-Linear Model):   0.1149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8078
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2632
     BioHC Half-Life (days)     :  18.3330

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.71 Pa (0.0278 mm Hg)
  Log Koa (Koawin est  ): 6.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E-007 
       Octanol/air (Koa) model:  6.62E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.92E-005 
       Mackay model           :  6.47E-005 
       Octanol/air (Koa) model:  5.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 415.1580 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.550 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.7E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  878.6
      Log Koc:  2.944 

 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 = 1.744 (BCF = 55.44)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      60.05  hours   (2.502 days)
    Half-Life from Model Lake :      767.6  hours   (31.99 days)

 Removal In Wastewater Treatment:
    Total removal:               8.09  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.26  percent
    Total to Air:                0.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0685          0.618        1000       
   Water     24.5            360          1000       
   Soil      74.8            720          1000       
   Sediment  0.566           3.24e+003    0          
     Persistence Time: 452 hr




                    

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