ChemSpider 2D Image | 5-Ethoxy-1,2,4-thiadiazole-3-carboxylic acid | C5H6N2O3S

5-Ethoxy-1,2,4-thiadiazole-3-carboxylic acid

  • Molecular FormulaC5H6N2O3S
  • Average mass174.178 Da
  • Monoisotopic mass174.009918 Da
  • ChemSpider ID4957744

More details:

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

1,2,4-Thiadiazole-3-carboxylic acid, 5-ethoxy- [ACD/Index Name]
5-Ethoxy-1,2,4-thiadiazol-3-carbonsäure [German] [ACD/IUPAC Name]
5-Ethoxy-1,2,4-thiadiazole-3-carboxylic acid [ACD/IUPAC Name]
Acide 5-éthoxy-1,2,4-thiadiazole-3-carboxylique [French] [ACD/IUPAC Name]
67472-43-9 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 335.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 156.9±23.2 °C
Index of Refraction: 1.574
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): -1.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 65.9±3.0 dyne/cm
Molar Volume: 118.4±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.86E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000716 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):  2623
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38502 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.868E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -8.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9734
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8440  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6813  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8160
   Biowin6 (MITI Non-Linear Model):   0.8474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2261
 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):  0.0955 Pa (0.000716 mm Hg)
  Log Koa (Koawin est  ): 10.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14E-005 
       Octanol/air (Koa) model:  0.00815 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00113 
       Mackay model           :  0.00251 
       Octanol/air (Koa) model:  0.395 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3934 E-12 cm3/molecule-sec
      Half-Life =     1.447 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.360 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00182 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.76E+007  hours   (1.15E+006 days)
    Half-Life from Model Lake : 3.011E+008  hours   (1.254E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000579        34.7         1000       
   Water     28.1            360          1000       
   Soil      71.9            720          1000       
   Sediment  0.0698          3.24e+003    0          
     Persistence Time: 661 hr


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