ChemSpider 2D Image | 2-[(1E)-1-Propen-1-yl]-1,3-dithiolane | C6H10S2

2-[(1E)-1-Propen-1-yl]-1,3-dithiolane

  • Molecular FormulaC6H10S2
  • Average mass146.274 Da
  • Monoisotopic mass146.022385 Da
  • ChemSpider ID9161580
  • Double-bond stereo - Double-bond stereo


More details:






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

1,3-Dithiolane, 2-[(1E)-1-propen-1-yl]- [ACD/Index Name]
2-[(1E)-1-Propen-1-yl]-1,3-dithiolan [German] [ACD/IUPAC Name]
2-[(1E)-1-Propen-1-yl]-1,3-dithiolane [ACD/IUPAC Name]
2-[(1E)-1-Propén-1-yl]-1,3-dithiolane [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 212.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 82.1±23.0 °C
Index of Refraction: 1.665
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 97.70
ACD/KOC (pH 5.5): 924.67
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 97.70
ACD/KOC (pH 7.4): 924.67
Polar Surface Area: 51 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 123.6±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.203  (Modified Grain method)
    Subcooled liquid VP: 0.21 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):  278.2
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  944.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.404E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -3.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.377
      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)    :   0.3417
   Biowin6 (MITI Non-Linear Model):   0.2181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4089
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1044
     BioHC Half-Life (days)     :  12.7162

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  28 Pa (0.21 mm Hg)
  Log Koa (Koawin est  ): 6.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-007 
       Octanol/air (Koa) model:  5.85E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.87E-006 
       Mackay model           :  8.57E-006 
       Octanol/air (Koa) model:  4.68E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.9448 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 154.5448 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.873 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.831 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.22E-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 = 1.511 (BCF = 32.42)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  7.61E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      94.28  hours   (3.928 days)
    Half-Life from Model Lake :       1130  hours   (47.08 days)

 Removal In Wastewater Treatment:
    Total removal:               5.13  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.60  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.105           0.957        1000       
   Water     25.6            360          1000       
   Soil      74              720          1000       
   Sediment  0.337           3.24e+003    0          
     Persistence Time: 448 hr




                    

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