ChemSpider 2D Image | MFCD01181862 | C19H18N4O3S2

MFCD01181862

  • Molecular FormulaC19H18N4O3S2
  • Average mass414.501 Da
  • Monoisotopic mass414.082031 Da
  • ChemSpider ID851765

More details:






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

1H-Pyrrole-3-carboxylic acid, 2,4-dimethyl-5-[2-(1,2,4-triazolo[3,4-b]benzothiazol-3-ylthio)acetyl]-, ethyl ester [ACD/Index Name]
2,4-Diméthyl-5-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)acétyl]-1H-pyrrole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2,4-dimethyl-5-[([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Ethyl-2,4-dimethyl-5-[([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)acetyl]-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
MFCD01181862
ethyl 2,4-dimethyl-5-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetyl)-1H-pyrrole-3-carboxylate
ethyl 2,4-dimethyl-5-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
ethyl 5-(2-(4-hydro-1,2,4-triazolo[3,4-b]benzothiazol-3-ylthio)acetyl)-2,4-dimethylpyrrole-3-carboxylate
ethyl 5-(2-(benzo[4,5]thiazolo[2,3-c][1,2,4]triazol-3-ylthio)acetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate

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

EU-0006048 [DBID]
ZINC00628674 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.737
Molar Refractivity: 111.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1528.68
ACD/KOC (pH 5.5): 6621.08
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1528.71
ACD/KOC (pH 7.4): 6621.22
Polar Surface Area: 143 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 59.7±7.0 dyne/cm
Molar Volume: 276.7±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-012  (Modified Grain method)
    Subcooled liquid VP: 3.54E-010 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):  0.1044
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.351 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.157E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -18.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8406
   Biowin2 (Non-Linear Model)     :   0.8703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2512  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3194  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1555
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5368
 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):  4.72E-008 Pa (3.54E-010 mm Hg)
  Log Koa (Koawin est  ): 22.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  63.6 
       Octanol/air (Koa) model:  4.06E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.4440 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.773E+005
      Log Koc:  5.249 

 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 = 1.406 (BCF = 25.47)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.192E+017  hours   (4.967E+015 days)
    Half-Life from Model Lake :   1.3E+018  hours   (5.418E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       3.05e-010       3.98         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.77            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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