ChemSpider 2D Image | ethyl 2-(2,4,5-trimethoxybenzamido)-1,3-thiazole-4-carboxylate | C16H18N2O6S

ethyl 2-(2,4,5-trimethoxybenzamido)-1,3-thiazole-4-carboxylate

  • Molecular FormulaC16H18N2O6S
  • Average mass366.389 Da
  • Monoisotopic mass366.088562 Da
  • ChemSpider ID8391164

More details:

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

185105-98-0 [RN]
2-[(2,4,5-Triméthoxybenzoyl)amino]-1,3-thiazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Thiazolecarboxylic acid, 2-[(2,4,5-trimethoxybenzoyl)amino]-, ethyl ester [ACD/Index Name]
ethyl 2-(2,4,5-trimethoxybenzamido)-1,3-thiazole-4-carboxylate
Ethyl 2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazol-4-carboxylat [German] [ACD/IUPAC Name]
2-[N-(2,4,5-trimethoxybenzoyl)amino]-4-(ethoxycarbonyl)-1,3-thiazole
Acotiamide Related Compound 12
Ethyl 2-(2,4,5-trimethoxybenzamido)thiazole-4-carboxylate
MFCD17549707

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.591
    Molar Refractivity: 93.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 59.87
    ACD/KOC (pH 5.5): 648.09
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 26.02
    ACD/KOC (pH 7.4): 281.73
    Polar Surface Area: 124 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 277.4±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-011  (Modified Grain method)
    Subcooled liquid VP: 7.77E-009 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):  35.96
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.990E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -16.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3532
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3011  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9849  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7539
   Biowin6 (MITI Non-Linear Model):   0.5290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3955
 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):  1.04E-006 Pa (7.77E-009 mm Hg)
  Log Koa (Koawin est  ): 18.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9 
       Octanol/air (Koa) model:  1.23E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.3239 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  281.1
      Log Koc:  2.449 

 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 = 1.227 (BCF = 16.85)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.277E+014  hours   (3.032E+013 days)
    Half-Life from Model Lake : 7.939E+015  hours   (3.308E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       2.15e-009       1.34         1000       
   Water     16              900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


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