ChemSpider 2D Image | MFCD03530092 | C26H26N2O6S

MFCD03530092

  • Molecular FormulaC26H26N2O6S
  • Average mass494.559 Da
  • Monoisotopic mass494.151154 Da
  • ChemSpider ID3058215

More details:

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

2H,6H-Pyrimido[2,1-b][1,3]thiazine-7-carboxylic acid, 6-[4-(acetyloxy)-3-ethoxyphenyl]-3,4-dihydro-8-methyl-4-oxo-, phenylmethyl ester [ACD/Index Name]
6-(4-Acétoxy-3-éthoxyphényl)-8-méthyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate de benzyle [French] [ACD/IUPAC Name]
609794-73-2 [RN]
Benzyl 6-(4-acetoxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate [ACD/IUPAC Name]
benzyl 6-[4-(acetyloxy)-3-ethoxyphenyl]-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
Benzyl-6-(4-acetoxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazin-7-carboxylat [German] [ACD/IUPAC Name]
MFCD03530092
2-ethoxy-4-{8-methyl-4-oxo-7-[benzyloxycarbonyl](5,6-dihydro-2H,3H-pyrimidino[2,1-b]1,3-thiazaperhydroin-6-yl)}phenyl acetate
Benzyl 6-(4-acetoxy-3-ethoxyphenyl)-8-methyl-4-oxo-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
benzyl 6-[4-(acetyloxy)-3-ethoxyphenyl]-8-methyl-4-oxo-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 610.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 323.1±34.3 °C
Index of Refraction: 1.628
Molar Refractivity: 133.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 294.24
ACD/KOC (pH 5.5): 2035.65
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 294.24
ACD/KOC (pH 7.4): 2035.65
Polar Surface Area: 120 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 49.3±7.0 dyne/cm
Molar Volume: 375.3±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.77E-014  (Modified Grain method)
    Subcooled liquid VP: 3E-011 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):  0.08459
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.208E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -17.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3306
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2963  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8796  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3405
   Biowin6 (MITI Non-Linear Model):   0.0697
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1823
 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):  4E-009 Pa (3E-011 mm Hg)
  Log Koa (Koawin est  ): 21.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  750 
       Octanol/air (Koa) model:  1.19E+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 = 118.1920 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.086 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  1.907E+005
      Log Koc:  5.280 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.546E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.387  days   
  Kb Half-Life at pH 7:      93.874  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.873 (BCF = 746)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.918E+015  hours   (2.466E+014 days)
    Half-Life from Model Lake : 6.456E+016  hours   (2.69E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       8.04e-008       1.37         1000       
   Water     9.6             900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  9.89            8.1e+003     0          
     Persistence Time: 2.04e+003 hr

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