ChemSpider 2D Image | Ethyl 4-({[(5-{[(4-methoxyphenyl)carbamoyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}amino)benzoate | C21H21N5O5S2

Ethyl 4-({[(5-{[(4-methoxyphenyl)carbamoyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}amino)benzoate

  • Molecular FormulaC21H21N5O5S2
  • Average mass487.552 Da
  • Monoisotopic mass487.098419 Da
  • ChemSpider ID21091969

More details:

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

4-({2-[(5-{[(4-Méthoxyphényl)carbamoyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acétyl}amino)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-[[5-[[[(4-methoxyphenyl)amino]carbonyl]amino]-1,3,4-thiadiazol-2-yl]thio]acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-({[(5-{[(4-methoxyphenyl)carbamoyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}amino)benzoate [ACD/IUPAC Name]
Ethyl-4-({[(5-{[(4-methoxyphenyl)carbamoyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}amino)benzoat [German] [ACD/IUPAC Name]
946216-28-0 [RN]
ethyl 4-(2-((5-(3-(4-methoxyphenyl)ureido)-1,3,4-thiadiazol-2-yl)thio)acetamido)benzoate
ethyl 4-[({[5-({[(4-methoxyphenyl)amino]carbonyl}amino)-1,3,4-thiadiazol-2-yl]thio}acetyl)amino]benzoate
ethyl 4-{2-[(5-{[(4-methoxyphenyl)carbamoyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}benzoate

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.663
Molar Refractivity: 125.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 547.40
ACD/KOC (pH 5.5): 3158.85
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 235.30
ACD/KOC (pH 7.4): 1357.85
Polar Surface Area: 185 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 75.7±5.0 dyne/cm
Molar Volume: 337.6±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  742.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-018  (Modified Grain method)
    Subcooled liquid VP: 1.17E-014 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):  1.461
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028613 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.033E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -23.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0317
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1496  (months      )
   Biowin4 (Primary Survey Model) :   3.6558  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0927
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2525
 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-012 Pa (1.17E-014 mm Hg)
  Log Koa (Koawin est  ): 27.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E+006 
       Octanol/air (Koa) model:  2.63E+014 
   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 =  49.5685 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4816
      Log Koc:  3.683 

 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 = 1.797 (BCF = 62.73)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.256E+022  hours   (1.357E+021 days)
    Half-Life from Model Lake : 3.552E+023  hours   (1.48E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       4.01e-011       5.18         1000       
   Water     9.8             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.439           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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