ChemSpider 2D Image | ethyl 5-[(5-methyl-1H-imidazol-2-yl)thio]-1,2,3-thiadiazole-4-carboxylate | C9H10N4O2S2

ethyl 5-[(5-methyl-1H-imidazol-2-yl)thio]-1,2,3-thiadiazole-4-carboxylate

  • Molecular FormulaC9H10N4O2S2
  • Average mass270.331 Da
  • Monoisotopic mass270.024506 Da
  • ChemSpider ID1235763

More details:

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

1,2,3-Thiadiazole-4-carboxylic acid, 5-[(5-methyl-1H-imidazol-2-yl)thio]-, ethyl ester [ACD/Index Name]
5-[(5-Méthyl-1H-imidazol-2-yl)sulfanyl]-1,2,3-thiadiazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-[(5-methyl-1H-imidazol-2-yl)sulfanyl]-1,2,3-thiadiazole-4-carboxylate [ACD/IUPAC Name]
ethyl 5-[(5-methyl-1H-imidazol-2-yl)thio]-1,2,3-thiadiazole-4-carboxylate
Ethyl-5-[(5-methyl-1H-imidazol-2-yl)sulfanyl]-1,2,3-thiadiazol-4-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 492.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 251.9±31.5 °C
Index of Refraction: 1.642
Molar Refractivity: 65.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.20
ACD/KOC (pH 5.5): 204.89
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 12.98
ACD/KOC (pH 7.4): 217.98
Polar Surface Area: 134 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 82.5±5.0 dyne/cm
Molar Volume: 180.8±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-010  (Modified Grain method)
    Subcooled liquid VP: 3.53E-008 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):  1153
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17838 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.159E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -10.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8482
   Biowin2 (Non-Linear Model)     :   0.9790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6694  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3542
   Biowin6 (MITI Non-Linear Model):   0.1271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4872
 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):  4.71E-006 Pa (3.53E-008 mm Hg)
  Log Koa (Koawin est  ): 11.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.637 
       Octanol/air (Koa) model:  0.231 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.949 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.2172 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.73
      Log Koc:  1.746 

 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 = 0.385 (BCF = 2.428)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.438E+009  hours   (5.993E+007 days)
    Half-Life from Model Lake : 1.569E+010  hours   (6.538E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.000282        4.26         1000       
   Water     34.6            900          1000       
   Soil      65.3            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

Click to predict properties on the Chemicalize site


Advertisement