ChemSpider 2D Image | 3-Methyl-1,2,4-trithiolane | C3H6S3

3-Methyl-1,2,4-trithiolane

  • Molecular FormulaC3H6S3
  • Average mass138.275 Da
  • Monoisotopic mass137.963165 Da
  • ChemSpider ID461358

More details:

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

1,2,4-Trithiolane, 3-methyl
1,2,4-Trithiolane, 3-methyl- [ACD/Index Name]
3-Methyl-1,2,4-trithiolan [German] [ACD/IUPAC Name]
3-Methyl-1,2,4-trithiolane [ACD/IUPAC Name]
3-Méthyl-1,2,4-trithiolane [French] [ACD/IUPAC Name]
51647-38-2 [RN]
1,2,4-TRITHIOLANE,3-METHYL-
MFCD18969797

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

JSM343XRB6 [DBID]
UNII:JSM343XRB6 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 224.9±29.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.3±3.0 kJ/mol
Flash Point: 99.9±21.3 °C
Index of Refraction: 1.636
Molar Refractivity: 38.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 25.12
ACD/KOC (pH 5.5): 349.78
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 25.12
ACD/KOC (pH 7.4): 349.78
Polar Surface Area: 76 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 107.1±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.393  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2601
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  970.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.749E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -3.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6817
   Biowin2 (Non-Linear Model)     :   0.7399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8936  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3334
   Biowin6 (MITI Non-Linear Model):   0.2076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6759
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2889
     BioHC Half-Life (days)     :  19.4475

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  47.9 Pa (0.359 mm Hg)
  Log Koa (Koawin est  ): 5.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E-008 
       Octanol/air (Koa) model:  6.19E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.26E-006 
       Mackay model           :  5.01E-006 
       Octanol/air (Koa) model:  4.96E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 338.7739 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.732 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.64E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.3
      Log Koc:  2.162 

 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 = 0.666 (BCF = 4.634)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      121.8  hours   (5.074 days)
    Half-Life from Model Lake :       1427  hours   (59.46 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.101           0.758        1000       
   Water     35              360          1000       
   Soil      64.8            720          1000       
   Sediment  0.0995          3.24e+003    0          
     Persistence Time: 387 hr

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