ChemSpider 2D Image | 1,2-Ethanediyl di(2-thiophenecarboxylate) | C12H10O4S2

1,2-Ethanediyl di(2-thiophenecarboxylate)

  • Molecular FormulaC12H10O4S2
  • Average mass282.335 Da
  • Monoisotopic mass282.002045 Da
  • ChemSpider ID4456695

More details:

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

1,2-Ethandiyl-di(2-thiophencarboxylat) [German] [ACD/IUPAC Name]
1,2-Ethanediyl di(2-thiophenecarboxylate) [ACD/IUPAC Name]
2-Thiophenecarboxylic acid, 1,2-ethanediyl ester [ACD/Index Name]
2-Thiophenecarboxylic acid, 2-[(2-thienylcarbonyl)oxy]ethyl ester
Di(2-thiophènecarboxylate) de 1,2-éthanediyle [French] [ACD/IUPAC Name]
2-(2-thienylcarbonyloxy)ethyl thiophene-2-carboxylate
2-(thiophene-2-carbonyloxy)ethyl thiophene-2-carboxylate
ethane-1,2-diyl dithiophene-2-carboxylate
MFCD05860827

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

A3768/0159859 [DBID]
ZINC04717843 [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: 428.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 212.8±24.6 °C
Index of Refraction: 1.607
Molar Refractivity: 70.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 245.37
ACD/KOC (pH 5.5): 1787.46
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 245.37
ACD/KOC (pH 7.4): 1787.46
Polar Surface Area: 109 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 205.1±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.05E-006  (Modified Grain method)
    Subcooled liquid VP: 6.1E-005 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):  46.5
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  241.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.230E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -6.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9615
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8557  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8983  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7078
   Biowin6 (MITI Non-Linear Model):   0.7000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6592
 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):  0.00813 Pa (6.1E-005 mm Hg)
  Log Koa (Koawin est  ): 9.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000369 
       Octanol/air (Koa) model:  0.000855 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0131 
       Mackay model           :  0.0287 
       Octanol/air (Koa) model:  0.064 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8377 E-12 cm3/molecule-sec
      Half-Life =     1.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.047 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  466.9
      Log Koc:  2.669 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.645E-001  L/mol-sec
  Kb Half-Life at pH 8:      48.770  days   
  Kb Half-Life at pH 7:       1.335  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.576 (BCF = 37.64)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.535E+005  hours   (6395 days)
    Half-Life from Model Lake : 1.674E+006  hours   (6.977E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.107           26.1         1000       
   Water     17.4            360          1000       
   Soil      82.2            720          1000       
   Sediment  0.27            3.24e+003    0          
     Persistence Time: 746 hr

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