ChemSpider 2D Image | 5-(1,3-Dithiolan-2-yl)-1,3-benzodioxole | C10H10O2S2

5-(1,3-Dithiolan-2-yl)-1,3-benzodioxole

  • Molecular FormulaC10H10O2S2
  • Average mass226.315 Da
  • Monoisotopic mass226.012222 Da
  • ChemSpider ID9130495

More details:

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

1,3-Benzodioxole, 5-(1,3-dithiolan-2-yl)- [ACD/Index Name]
5-(1,3-Dithiolan-2-yl)-1,3-benzodioxol [German] [ACD/IUPAC Name]
5-(1,3-Dithiolan-2-yl)-1,3-benzodioxole [ACD/IUPAC Name]
5-(1,3-Dithiolan-2-yl)-1,3-benzodioxole [French] [ACD/IUPAC Name]
5-[1,3]dithiolan-2-yl-benzo[1,3]dioxole
5769-01-7 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 362.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 172.7±27.9 °C
Index of Refraction: 1.668
Molar Refractivity: 60.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 90.13
ACD/KOC (pH 5.5): 872.78
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 90.13
ACD/KOC (pH 7.4): 872.78
Polar Surface Area: 69 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 63.3±3.0 dyne/cm
Molar Volume: 163.0±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000376 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):  626.9
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3165 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.308E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -5.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0549
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6817  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1320
   Biowin6 (MITI Non-Linear Model):   0.0278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2196
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0501 Pa (0.000376 mm Hg)
  Log Koa (Koawin est  ): 7.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.98E-005 
       Octanol/air (Koa) model:  1.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00216 
       Mackay model           :  0.00476 
       Octanol/air (Koa) model:  0.000862 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 364.1843 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.146 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00346 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.65
      Log Koc:  1.564 

 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 = 0.838 (BCF = 6.889)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.584E+004  hours   (660.1 days)
    Half-Life from Model Lake :  1.73E+005  hours   (7207 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0326          0.565        1000       
   Water     30.5            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  0.118           8.1e+003     0          
     Persistence Time: 827 hr

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