ChemSpider 2D Image | Dimethyl (2E,2'E)-4,4'-(1,3,4-thiadiazole-2,5-diyldisulfanediyl)bis(2-butenoate) | C12H14N2O4S3

Dimethyl (2E,2'E)-4,4'-(1,3,4-thiadiazole-2,5-diyldisulfanediyl)bis(2-butenoate)

  • Molecular FormulaC12H14N2O4S3
  • Average mass346.446 Da
  • Monoisotopic mass346.011566 Da
  • ChemSpider ID1415738

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,2'E)-4,4'-(1,3,4-Thiadiazole-2,5-diyldisulfanediyl)bis(2-buténoate) de diméthyle [French] [ACD/IUPAC Name]
2-Butenoic acid, 4,4'-[1,3,4-thiadiazole-2,5-diylbis(thio)]bis-, dimethyl ester, (2E,2'E)- [ACD/Index Name]
Dimethyl (2E,2'E)-4,4'-(1,3,4-thiadiazole-2,5-diyldisulfanediyl)bis(2-butenoate) [ACD/IUPAC Name]
Dimethyl-(2E,2'E)-4,4'-(1,3,4-thiadiazol-2,5-diyldisulfandiyl)bis(2-butenoat) [German] [ACD/IUPAC Name]
(2E,2'E)-dimethyl 4,4'-((1,3,4-thiadiazole-2,5-diyl)bis(sulfanediyl))bis(but-2-enoate)
353263-63-5 [RN]
IMGQIQNNJBTXOT-GGWOSOGESA-N
methyl (E)-4-[[5-[(E)-4-methoxy-4-oxobut-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]but-2-enoate
methyl 4-({5-[(4-methoxy-4-oxo-2-butenyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)-2-butenoate

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

AI-204/31753016 [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: 483.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 246.2±31.5 °C
    Index of Refraction: 1.606
    Molar Refractivity: 86.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.09
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 95.20
    ACD/KOC (pH 5.5): 907.65
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 95.20
    ACD/KOC (pH 7.4): 907.65
    Polar Surface Area: 157 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 64.4±5.0 dyne/cm
    Molar Volume: 250.5±5.0 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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.9E-009  (Modified Grain method)
    Subcooled liquid VP: 3.75E-007 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):  149.3
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  413.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.023E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -12.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9310
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7140  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8058  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4934
   Biowin6 (MITI Non-Linear Model):   0.1720
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7785
 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):  5E-005 Pa (3.75E-007 mm Hg)
  Log Koa (Koawin est  ): 14.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.06 
       Octanol/air (Koa) model:  97.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.684 
       Mackay model           :  0.828 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.1856 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  60.5056 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.326 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.121 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    12.090 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.756 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.3
      Log Koc:  2.438 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.871E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.174  years  
  Kb Half-Life at pH 7:      11.740  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.778 (BCF = 6.001)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.124E+011  hours   (8.851E+009 days)
    Half-Life from Model Lake : 2.317E+012  hours   (9.656E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       1.95e-007       3.9          1000       
   Water     24.5            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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