ChemSpider 2D Image | Methyl 2,3-dihydrothieno[3,4-b]-1,4-dioxin-5-carboxylate | C8H8O4S

Methyl 2,3-dihydrothieno[3,4-b]-1,4-dioxin-5-carboxylate

  • Molecular FormulaC8H8O4S
  • Average mass200.212 Da
  • Monoisotopic mass200.014328 Da
  • ChemSpider ID680331

More details:

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

2,3-Dihydrothiéno[3,4-b][1,4]dioxine-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
477587-18-1 [RN]
Methyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate [ACD/IUPAC Name]
Methyl 2,3-dihydrothieno[3,4-b]-1,4-dioxin-5-carboxylate
Methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-carboxylat [German] [ACD/IUPAC Name]
Thieno[3,4-b]-1,4-dioxin-5-carboxylic acid, 2,3-dihydro-, methyl ester [ACD/Index Name]
2,3-Dihydro-thieno[3,4-b][1,4]dioxine-5-carboxylic acid methyl ester
2,3-Dihydro-thieno[3,4-b][1,4]dioxine-5-carboxylic acid, methyl ester
methyl 2H,3H-thiopheno[3,4-e]1,4-dioxane-5-carboxylate

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

A2876/0121229 [DBID]
EU-0086670 [DBID]
ZINC00269636 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 319.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 147.1±27.9 °C
Index of Refraction: 1.561
Molar Refractivity: 47.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.31
ACD/KOC (pH 5.5): 158.41
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.31
ACD/KOC (pH 7.4): 158.41
Polar Surface Area: 73 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 145.7±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00077  (Modified Grain method)
    Subcooled liquid VP: 0.00268 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):  1549
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2718.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.310E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -5.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0902
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7807  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9421  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8988
   Biowin6 (MITI Non-Linear Model):   0.9206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9489
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.357 Pa (0.00268 mm Hg)
  Log Koa (Koawin est  ): 7.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E-006 
       Octanol/air (Koa) model:  1.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000303 
       Mackay model           :  0.000671 
       Octanol/air (Koa) model:  0.000827 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.4419 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.955 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000487 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.65
      Log Koc:  1.392 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.607 (BCF = 4.049)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.847E+004  hours   (1186 days)
    Half-Life from Model Lake : 3.107E+005  hours   (1.295E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.312           5.91         1000       
   Water     30.7            360          1000       
   Soil      68.9            720          1000       
   Sediment  0.0826          3.24e+003    0          
     Persistence Time: 511 hr

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