ChemSpider 2D Image | Ethyl 1,2,3-thiadiazole-5-carboxylate | C5H6N2O2S

Ethyl 1,2,3-thiadiazole-5-carboxylate

  • Molecular FormulaC5H6N2O2S
  • Average mass158.178 Da
  • Monoisotopic mass158.014999 Da
  • ChemSpider ID70134

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

1,2,3-Thiadiazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1,2,3-Thiadiazole-5-carboxylic acid, ethyl ester [ACD/Index Name]
223-866-3 [EINECS]
4100-14-5 [RN]
Ethyl 1,2,3-thiadiazole-5-carboxylate [ACD/IUPAC Name]
Ethyl-1,2,3-thiadiazol-5-carboxylat [German] [ACD/IUPAC Name]
[1,2,3]Thiadiazole-5-carboxylic acid ethyl ester
[4100-14-5] [RN]
1-(1,2,3-THIADIAZOL-5-YL)BUTAN-1-ONE
1,2,3-THIADIAZOLE-5-CARBOXYLIC ACID ETHYL ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02571484 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 231.1±32.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.8±3.0 kJ/mol
    Flash Point: 93.6±25.1 °C
    Index of Refraction: 1.534
    Molar Refractivity: 37.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.30
    ACD/LogD (pH 5.5): 0.89
    ACD/BCF (pH 5.5): 2.82
    ACD/KOC (pH 5.5): 73.07
    ACD/LogD (pH 7.4): 0.89
    ACD/BCF (pH 7.4): 2.82
    ACD/KOC (pH 7.4): 73.07
    Polar Surface Area: 80 Å2
    Polarizability: 14.8±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 119.8±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00169  (Modified Grain method)
    Subcooled liquid VP: 0.00549 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):  2.615e+004
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5615e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.345E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -5.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8464
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9898  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8485  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6433
   Biowin6 (MITI Non-Linear Model):   0.7260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8589
 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):  0.732 Pa (0.00549 mm Hg)
  Log Koa (Koawin est  ): 5.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.1E-006 
       Octanol/air (Koa) model:  1.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000148 
       Mackay model           :  0.000328 
       Octanol/air (Koa) model:  1.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8880 E-12 cm3/molecule-sec
      Half-Life =     5.665 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    67.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4943  hours   (206 days)
    Half-Life from Model Lake : 5.403E+004  hours   (2251 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.29            136          1000       
   Water     40.1            360          1000       
   Soil      57.5            720          1000       
   Sediment  0.0756          3.24e+003    0          
     Persistence Time: 483 hr

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