ChemSpider 2D Image | Ethyl 4-methyl-2-[(3-nitrobenzoyl)amino]-1,3-thiazole-5-carboxylate | C14H13N3O5S

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

  • Molecular FormulaC14H13N3O5S
  • Average mass335.335 Da
  • Monoisotopic mass335.057587 Da
  • ChemSpider ID832317

More details:

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

4-Méthyl-2-[(3-nitrobenzoyl)amino]-1,3-thiazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 4-methyl-2-[(3-nitrobenzoyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-methyl-2-[(3-nitrobenzoyl)amino]-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
Ethyl-4-methyl-2-[(3-nitrobenzoyl)amino]-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
313262-15-6 [RN]
ethyl 4-methyl-2-(3-nitrobenzamido)-1,3-thiazole-5-carboxylate
ethyl 4-methyl-2-(3-nitrobenzamido)thiazole-5-carboxylate
ethyl 4-methyl-2-[(3-nitrophenyl)carbonylamino]-1,3-thiazole-5-carboxylate
ethyl 4-methyl-2-{[(3-nitrophenyl)carbonyl]amino}-1,3-thiazole-5-carboxylate
MFCD01021035

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

ZINC00567814 [DBID]

    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: 1.649
    Molar Refractivity: 85.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 76.86
    ACD/KOC (pH 5.5): 734.32
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 5.75
    ACD/KOC (pH 7.4): 54.97
    Polar Surface Area: 142 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 64.6±3.0 dyne/cm
    Molar Volume: 233.5±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.75E-011  (Modified Grain method)
    Subcooled liquid VP: 9.64E-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):  6.422
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.151 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.325E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -14.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7219
   Biowin2 (Non-Linear Model)     :   0.9563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2997  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1214
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5811
 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):  1.29E-006 Pa (9.64E-009 mm Hg)
  Log Koa (Koawin est  ): 18.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33 
       Octanol/air (Koa) model:  2.56E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4198 E-12 cm3/molecule-sec
      Half-Life =     3.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.532 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  324.4
      Log Koc:  2.511 

 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 = 1.719 (BCF = 52.33)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.309E+013  hours   (1.379E+012 days)
    Half-Life from Model Lake :  3.61E+014  hours   (1.504E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       3.31e-008       75.1         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.387           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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