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ChemSpider 2D Image | Dimethyl 3-methyl-5-[(4H-1,2,4-triazol-4-ylcarbamothioyl)amino]-2,4-thiophenedicarboxylate | C12H13N5O4S2

Dimethyl 3-methyl-5-[(4H-1,2,4-triazol-4-ylcarbamothioyl)amino]-2,4-thiophenedicarboxylate

  • Molecular FormulaC12H13N5O4S2
  • Average mass355.393 Da
  • Monoisotopic mass355.040894 Da
  • ChemSpider ID13050085

More details:

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

2,4-Thiophenedicarboxylic acid, 3-methyl-5-[[thioxo(4H-1,2,4-triazol-4-ylamino)methyl]amino]-, dimethyl ester [ACD/Index Name]
3-Méthyl-5-[(4H-1,2,4-triazol-4-ylcarbamothioyl)amino]-2,4-thiophènedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 3-methyl-5-[(4H-1,2,4-triazol-4-ylcarbamothioyl)amino]-2,4-thiophenedicarboxylate [ACD/IUPAC Name]
Dimethyl-3-methyl-5-[(4H-1,2,4-triazol-4-ylcarbamothioyl)amino]-2,4-thiophendicarboxylat [German] [ACD/IUPAC Name]
methyl 5-(methoxycarbonyl)-4-methyl-2-{[thioxo(1,2,4-triazol-4-ylamino)methyl]amino}thiophene-3-carboxylate

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

Density: 1.6±0.1 g/cm3
Boiling Point: 512.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 264.0±32.9 °C
Index of Refraction: 1.704
Molar Refractivity: 88.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.78
ACD/KOC (pH 5.5): 356.07
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 21.46
ACD/KOC (pH 7.4): 296.39
Polar Surface Area: 168 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 58.5±7.0 dyne/cm
Molar Volume: 226.6±7.0 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):  465.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-009  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  2164
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  168.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.699E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -13.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1915
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5652  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9298  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5277
   Biowin6 (MITI Non-Linear Model):   0.2027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1099
 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):  2.65E-005 Pa (1.99E-007 mm Hg)
  Log Koa (Koawin est  ): 13.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  14.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8327 E-12 cm3/molecule-sec
      Half-Life =     0.568 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.815 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  91.79
      Log Koc:  1.963 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.995E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.335  days   
  Kb Half-Life at pH 7:       2.747  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:  1.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.49E+011  hours   (3.538E+010 days)
    Half-Life from Model Lake : 9.262E+012  hours   (3.859E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.21e-007       13.6         1000       
   Water     44.4            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1e+003 hr

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