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ChemSpider 2D Image | Ethyl 2-[(2-furoylcarbamothioyl)amino]-4-methyl-1,3-thiazole-5-carboxylate | C13H13N3O4S2

Ethyl 2-[(2-furoylcarbamothioyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

  • Molecular FormulaC13H13N3O4S2
  • Average mass339.390 Da
  • Monoisotopic mass339.034760 Da
  • ChemSpider ID1714547

More details:






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

2-[(2-Furoylcarbamothioyl)amino]-4-méthyl-1,3-thiazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 2-[[[(2-furanylcarbonyl)amino]thioxomethyl]amino]-4-methyl-, ethyl ester [ACD/Index Name]
Ethyl 2-[(2-furoylcarbamothioyl)amino]-4-methyl-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
Ethyl-2-[(2-furoylcarbamothioyl)amino]-4-methyl-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
ethyl 2-{[(2-furoylamino)carbonothioyl]amino}-4-methyl-1,3-thiazole-5-carboxylate

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

MLS000583652 [DBID]
SMR000196768 [DBID]
ZINC02996697 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.657
Molar Refractivity: 86.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.96
ACD/KOC (pH 5.5): 204.32
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 4.34
ACD/KOC (pH 7.4): 74.10
Polar Surface Area: 154 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 68.2±3.0 dyne/cm
Molar Volume: 234.8±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78E-011  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  56.37
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.491 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.748E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -13.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2351
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9294  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4154
   Biowin6 (MITI Non-Linear Model):   0.1259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8395
 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):  1.56E-006 Pa (1.17E-008 mm Hg)
  Log Koa (Koawin est  ): 16.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92 
       Octanol/air (Koa) model:  4.63E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6171 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.814 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.71
      Log Koc:  1.824 

 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 = 1.198 (BCF = 15.77)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.884E+012  hours   (1.202E+011 days)
    Half-Life from Model Lake : 3.146E+013  hours   (1.311E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       3.46e-007       5.63         1000       
   Water     16.4            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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