ChemSpider 2D Image | Ethyl 4-[({2-[(4-methoxyphenyl)amino]-4-oxo-5,6-dihydro-4H-1,3-thiazin-6-yl}carbonyl)amino]benzoate | C21H21N3O5S

Ethyl 4-[({2-[(4-methoxyphenyl)amino]-4-oxo-5,6-dihydro-4H-1,3-thiazin-6-yl}carbonyl)amino]benzoate

  • Molecular FormulaC21H21N3O5S
  • Average mass427.474 Da
  • Monoisotopic mass427.120178 Da
  • ChemSpider ID2167730

More details:

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

4-[({2-[(4-Méthoxyphényl)amino]-4-oxo-5,6-dihydro-4H-1,3-thiazin-6-yl}carbonyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
benzoic acid, 4-[[[(2Z)-tetrahydro-2-[(4-methoxyphenyl)imino]-4-oxo-2H-1,3-thiazin-6-yl]carbonyl]amino]-, ethyl ester
Benzoic acid, 4-[[[5,6-dihydro-2-[(4-methoxyphenyl)amino]-4-oxo-4H-1,3-thiazin-6-yl]carbonyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-[({2-[(4-methoxyphenyl)amino]-4-oxo-5,6-dihydro-4H-1,3-thiazin-6-yl}carbonyl)amino]benzoate [ACD/IUPAC Name]
Ethyl-4-[({2-[(4-methoxyphenyl)amino]-4-oxo-5,6-dihydro-4H-1,3-thiazin-6-yl}carbonyl)amino]benzoat [German] [ACD/IUPAC Name]
375355-00-3 [RN]
4-{[2-(4-Methoxy-phenylamino)-4-oxo-5,6-dihydro-4H-[1,3]thiazine-6-carbonyl]-amino}-benzoic acid ethyl ester
ethyl 4-({2-[(4-methoxyphenyl)amino]-4-oxo-5,6-dihydro-1,3-thiazin-6-yl}carbonylamino)benzoate
ethyl 4-[({(2Z)-2-[(4-methoxyphenyl)imino]-4-oxo-1,3-thiazinan-6-yl}carbonyl)amino]benzoate
ethyl 4-[[2-(4-methoxyanilino)-4-oxo-5,6-dihydro-1,3-thiazine-6-carbonyl]amino]benzoate

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

BAS 02799269 [DBID]
EU-0041758 [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: 1.637
    Molar Refractivity: 113.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 40.00
    ACD/KOC (pH 5.5): 487.96
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 40.00
    ACD/KOC (pH 7.4): 487.96
    Polar Surface Area: 131 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 51.9±7.0 dyne/cm
    Molar Volume: 316.6±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-014  (Modified Grain method)
    Subcooled liquid VP: 6.28E-012 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):  19.65
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.906 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.862E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -17.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8265
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1474  (months      )
   Biowin4 (Primary Survey Model) :   3.6341  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0964
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6369
 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):  8.37E-010 Pa (6.28E-012 mm Hg)
  Log Koa (Koawin est  ): 19.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E+003 
       Octanol/air (Koa) model:  1.1E+007 
   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 =  92.0976 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.394 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    :  4.54E+004
      Log Koc:  4.657 

 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 = 1.123 (BCF = 13.26)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.457E+015  hours   (3.94E+014 days)
    Half-Life from Model Lake : 1.032E+017  hours   (4.299E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       2.18e-007       2.79         1000       
   Water     16.4            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  0.111           1.3e+004     0          
     Persistence Time: 2.25e+003 hr

    Click to predict properties on the Chemicalize site


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