ChemSpider 2D Image | 3-Ethyl-3,6-dihydro-1,2-dithiine | C6H10S2

3-Ethyl-3,6-dihydro-1,2-dithiine

  • Molecular FormulaC6H10S2
  • Average mass146.274 Da
  • Monoisotopic mass146.022385 Da
  • ChemSpider ID4935367

More details:






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

1,2-Dithiin, 3-ethyl-3,6-dihydro- [ACD/Index Name]
3-Ethyl-3,6-dihydro-1,2-dithiin [German] [ACD/IUPAC Name]
3-Ethyl-3,6-dihydro-1,2-dithiine [ACD/IUPAC Name]
3-Éthyl-3,6-dihydro-1,2-dithiine [French] [ACD/IUPAC Name]
3-Ethyl-1,2-dithi-4-ene

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

Density: 1.1±0.1 g/cm3
Boiling Point: 203.6±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: 104.5±23.3 °C
Index of Refraction: 1.554
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.09
ACD/KOC (pH 5.5): 780.43
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.09
ACD/KOC (pH 7.4): 780.43
Polar Surface Area: 51 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 136.3±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.217  (Modified Grain method)
    Subcooled liquid VP: 0.228 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):  91.47
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.879 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.566E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -1.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.664
      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)    :   0.3714
   Biowin6 (MITI Non-Linear Model):   0.2528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5549
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0820
     BioHC Half-Life (days)     :  12.0779

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  30.4 Pa (0.228 mm Hg)
  Log Koa (Koawin est  ): 4.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-008 
       Octanol/air (Koa) model:  1.13E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.56E-006 
       Mackay model           :  7.89E-006 
       Octanol/air (Koa) model:  9.06E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.6137 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.954 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 5.73E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 1.946 (BCF = 88.38)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.00146 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.719  hours
    Half-Life from Model Lake :      120.2  hours   (5.007 days)

 Removal In Wastewater Treatment:
    Total removal:              43.32  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     9.57  percent
    Total to Air:               33.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.114           0.518        1000       
   Water     19              360          1000       
   Soil      80.2            720          1000       
   Sediment  0.745           3.24e+003    0          
     Persistence Time: 349 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form