ChemSpider 2D Image | 1,2-dithiine-3,6-diyldimethanediyl dipropanoate | C12H16O4S2

1,2-dithiine-3,6-diyldimethanediyl dipropanoate

  • Molecular FormulaC12H16O4S2
  • Average mass288.383 Da
  • Monoisotopic mass288.049011 Da
  • ChemSpider ID406927

More details:

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

[6-(Propanoyloxymethyl)-1,2-dithiin-3-yl]methyl propanoate
1,2-Dithiin-3,6-dimethanol, dipropanoate [ACD/Index Name]
1,2-Dithiin-3,6-diyldimethylen-dipropanoat [German] [ACD/IUPAC Name]
1,2-Dithiine-3,6-diylbis(methylene) dipropanoate [ACD/IUPAC Name]
1,2-dithiine-3,6-diyldimethanediyl dipropanoate
3,6-Bis(propanoyloxymethyl)-1,2-dithiin-3,6-diyl
Dipropanoate de 1,2-dithiine-3,6-diyldiméthylène [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL316166/
Propionic acid 6-propionyloxymethyl-[1,2]dithiin-3-ylmethyl ester

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

AIDS032382 [DBID]
AIDS-032382 [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: 393.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 187.6±15.9 °C
Index of Refraction: 1.545
Molar Refractivity: 74.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.98
ACD/KOC (pH 5.5): 620.69
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.98
ACD/KOC (pH 7.4): 620.69
Polar Surface Area: 103 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 236.1±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000127 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):  15.57
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.796 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.434E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -5.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9586
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8423  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8896  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7525
   Biowin6 (MITI Non-Linear Model):   0.7123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9776
 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):  0.0169 Pa (0.000127 mm Hg)
  Log Koa (Koawin est  ): 8.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000177 
       Octanol/air (Koa) model:  0.000151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00636 
       Mackay model           :  0.014 
       Octanol/air (Koa) model:  0.012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 488.9024 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.752 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  403.4
      Log Koc:  2.606 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.852E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.707  days   
  Kb Half-Life at pH 7:     137.073  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.973 (BCF = 93.92)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8500  hours   (354.2 days)
    Half-Life from Model Lake : 9.287E+004  hours   (3869 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0324          0.318        1000       
   Water     24.6            360          1000       
   Soil      74.3            720          1000       
   Sediment  1.03            3.24e+003    0          
     Persistence Time: 466 hr

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