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ChemSpider 2D Image | Ethyl (2-methyl-1,3-dithiolan-2-yl)acetate | C8H14O2S2

Ethyl (2-methyl-1,3-dithiolan-2-yl)acetate

  • Molecular FormulaC8H14O2S2
  • Average mass206.326 Da
  • Monoisotopic mass206.043518 Da
  • ChemSpider ID501310

More details:

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

(2-Méthyl-1,3-dithiolan-2-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
1,3-Dithiolane-2-acetic acid, 2-methyl-, ethyl ester [ACD/Index Name]
Ethyl (2-methyl-1,3-dithiolan-2-yl)acetate [ACD/IUPAC Name]
Ethyl-(2-methyl-1,3-dithiolan-2-yl)acetat [German] [ACD/IUPAC Name]
(2-Methyl-1,3-dithiolan-2-yl)essigsaeure-ethylester
66278-17-9 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 276.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 122.5±8.4 °C
Index of Refraction: 1.524
Molar Refractivity: 55.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 41.93
ACD/KOC (pH 5.5): 504.70
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 41.93
ACD/KOC (pH 7.4): 504.70
Polar Surface Area: 77 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 180.2±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00364  (Modified Grain method)
    Subcooled liquid VP: 0.0092 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):  62.46
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  324.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.582E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -6.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6396
   Biowin2 (Non-Linear Model)     :   0.9195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6713  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6488
   Biowin6 (MITI Non-Linear Model):   0.6869
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3265
 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):  1.23 Pa (0.0092 mm Hg)
  Log Koa (Koawin est  ): 9.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E-006 
       Octanol/air (Koa) model:  0.000569 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.83E-005 
       Mackay model           :  0.000196 
       Octanol/air (Koa) model:  0.0435 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0549 E-12 cm3/molecule-sec
      Half-Life =     0.627 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  211.3
      Log Koc:  2.325 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.825E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.742  years  
  Kb Half-Life at pH 7:      57.424  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.836 (BCF = 68.58)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.083E+004  hours   (1701 days)
    Half-Life from Model Lake : 4.455E+005  hours   (1.856E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.119           15.1         1000       
   Water     13.4            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.591           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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