ChemSpider 2D Image | 2-Ethynyl-1,3-dithiane | C6H8S2

2-Ethynyl-1,3-dithiane

  • Molecular FormulaC6H8S2
  • Average mass144.258 Da
  • Monoisotopic mass144.006744 Da
  • ChemSpider ID282610

More details:

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

1,3-Dithiane, 2-ethynyl- [ACD/Index Name]
2-Ethinyl-1,3-dithian [German] [ACD/IUPAC Name]
2-Ethynyl-1,3-dithiane [ACD/IUPAC Name]
2-Éthynyl-1,3-dithiane [French] [ACD/IUPAC Name]
1,3-DITHIANE,2-ETHYNYL-
80593-70-0 [RN]
MFCD27935453

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

NSC261550 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 220.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 89.8±24.4 °C
Index of Refraction: 1.593
Molar Refractivity: 41.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.00
ACD/KOC (pH 5.5): 318.11
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.00
ACD/KOC (pH 7.4): 318.11
Polar Surface Area: 51 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 122.7±5.0 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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.163  (Modified Grain method)
    Subcooled liquid VP: 0.184 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):  848
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1327.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.648E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -4.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6789
   Biowin2 (Non-Linear Model)     :   0.7232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8804  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6396  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3546
   Biowin6 (MITI Non-Linear Model):   0.2576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5155
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3033
     BioHC Half-Life (days)     :  20.1040

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  24.5 Pa (0.184 mm Hg)
  Log Koa (Koawin est  ): 6.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-007 
       Octanol/air (Koa) model:  1.15E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.42E-006 
       Mackay model           :  9.78E-006 
       Octanol/air (Koa) model:  9.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.7643 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.869 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.1E-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 = 1.082 (BCF = 12.08)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      658.4  hours   (27.43 days)
    Half-Life from Model Lake :       7283  hours   (303.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.72  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.191           1.74         1000       
   Water     28.9            360          1000       
   Soil      70.8            720          1000       
   Sediment  0.151           3.24e+003    0          
     Persistence Time: 433 hr

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