ChemSpider 2D Image | Methyl 1,2,3-thiadiazole-4-carboxylate | C4H4N2O2S

Methyl 1,2,3-thiadiazole-4-carboxylate

  • Molecular FormulaC4H4N2O2S
  • Average mass144.152 Da
  • Monoisotopic mass143.999344 Da
  • ChemSpider ID331600

More details:

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

1,2,3-Thiadiazole-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
1,2,3-Thiadiazole-4-carboxylic acid, methyl ester [ACD/Index Name]
3989-35-3 [RN]
Methyl 1,2,3-thiadiazole-4-carboxylate [ACD/IUPAC Name]
Methyl-1,2,3-thiadiazol-4-carboxylat [German] [ACD/IUPAC Name]
1,2,3-THIADIAZOLE-4-CARBOXYLIC ACID METHYL ESTER
1,2,3-thiadiazole-4-carboxylicacid, methyl ester
1-Cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole [ACD/IUPAC Name]
AC1L87DD
AC1Q5ZEV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS139992 [DBID]
AIDS-139992 [DBID]
CCRIS 4693 [DBID]
NCI60_017662 [DBID]
NSC650741 [DBID]
ZINC01632276 [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: 215.5±32.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.2±3.0 kJ/mol
    Flash Point: 84.2±25.1 °C
    Index of Refraction: 1.544
    Molar Refractivity: 32.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.77
    ACD/LogD (pH 5.5): 0.63
    ACD/BCF (pH 5.5): 1.76
    ACD/KOC (pH 5.5): 52.17
    ACD/LogD (pH 7.4): 0.63
    ACD/BCF (pH 7.4): 1.76
    ACD/KOC (pH 7.4): 52.17
    Polar Surface Area: 80 Å2
    Polarizability: 12.9±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 103.3±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) =  0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00497  (Modified Grain method)
    Subcooled liquid VP: 0.0128 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):  7.917e+004
       log Kow used: 0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9003e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.191E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.01  (KowWin est)
  Log Kaw used:  -5.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8531
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0208  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8687  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6357
   Biowin6 (MITI Non-Linear Model):   0.7211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8329
 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):  1.71 Pa (0.0128 mm Hg)
  Log Koa (Koawin est  ): 5.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-006 
       Octanol/air (Koa) model:  5.48E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.35E-005 
       Mackay model           :  0.000141 
       Octanol/air (Koa) model:  4.39E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4425 E-12 cm3/molecule-sec
      Half-Life =    24.172 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.556
      Log Koc:  0.659 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6278  hours   (261.6 days)
    Half-Life from Model Lake : 6.858E+004  hours   (2858 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.06            580          1000       
   Water     40.1            360          1000       
   Soil      57.7            720          1000       
   Sediment  0.0741          3.24e+003    0          
     Persistence Time: 510 hr

    Click to predict properties on the Chemicalize site


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