ChemSpider 2D Image | 4,5-Dimethyl-3,6-dihydro-1,2-dithiine | C6H10S2

4,5-Dimethyl-3,6-dihydro-1,2-dithiine

  • Molecular FormulaC6H10S2
  • Average mass146.274 Da
  • Monoisotopic mass146.022385 Da
  • ChemSpider ID10004238

More details:






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

1,2-Dithiin, 3,6-dihydro-4,5-dimethyl- [ACD/Index Name]
4,5-Dimethyl-3,6-dihydro-1,2-dithiin [German] [ACD/IUPAC Name]
4,5-Dimethyl-3,6-dihydro-1,2-dithiine [ACD/IUPAC Name]
4,5-Diméthyl-3,6-dihydro-1,2-dithiine [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 203.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.2±3.0 kJ/mol
Flash Point: 104.0±23.3 °C
Index of Refraction: 1.564
Molar Refractivity: 43.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 100.28
ACD/KOC (pH 5.5): 942.07
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.28
ACD/KOC (pH 7.4): 942.07
Polar Surface Area: 51 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 134.7±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.178  (Modified Grain method)
    Subcooled liquid VP: 0.203 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):  63.47
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  181.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.398E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -1.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6779
   Biowin2 (Non-Linear Model)     :   0.7174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8759  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3173
   Biowin6 (MITI Non-Linear Model):   0.2342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4369
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9935
     BioHC Half-Life (days)     :   9.8523

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  27.1 Pa (0.203 mm Hg)
  Log Koa (Koawin est  ): 4.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-007 
       Octanol/air (Koa) model:  1.23E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4E-006 
       Mackay model           :  8.87E-006 
       Octanol/air (Koa) model:  9.82E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 349.8424 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.013 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.44E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  443.1
      Log Koc:  2.646 

 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 = 2.089 (BCF = 122.9)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.00204 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.581  hours
    Half-Life from Model Lake :      118.7  hours   (4.944 days)

 Removal In Wastewater Treatment:
    Total removal:              51.86  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    12.75  percent
    Total to Air:               38.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0381          0.175        1000       
   Water     18.4            360          1000       
   Soil      80.6            720          1000       
   Sediment  1.04            3.24e+003    0          
     Persistence Time: 353 hr




                    

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