ChemSpider 2D Image | 2-Methoxyethyl 8-methyl-6-[4-(methylsulfanyl)phenyl]-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate | C19H22N2O4S2

2-Methoxyethyl 8-methyl-6-[4-(methylsulfanyl)phenyl]-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

  • Molecular FormulaC19H22N2O4S2
  • Average mass406.519 Da
  • Monoisotopic mass406.102112 Da
  • ChemSpider ID2210471

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, 3,4-dihydro-8-methyl-6-[4-(methylthio)phenyl]-4-oxo-, 2-methoxyethyl ester [ACD/Index Name]
2-Methoxyethyl 8-methyl-6-[4-(methylsulfanyl)phenyl]-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate [ACD/IUPAC Name]
2-Methoxyethyl-8-methyl-6-[4-(methylsulfanyl)phenyl]-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazin-7-carboxylat [German] [ACD/IUPAC Name]
8-Méthyl-6-[4-(méthylsulfanyl)phényl]-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
2-methoxyethyl 8-methyl-6-(4-(methylthio)phenyl)-4-oxo-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
2-methoxyethyl 8-methyl-6-(4-methylthiophenyl)-4-oxo-5,6-dihydro-2H,3H-pyrimidino[2,1-b]1,3-thiazaperhydroine-7-carboxylate
2-methoxyethyl 8-methyl-6-[4-(methylsulfanyl)phenyl]-4-oxo-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
2-methoxyethyl 8-methyl-6-[4-(methylthio)phenyl]-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
608491-12-9 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 550.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 286.8±32.9 °C
Index of Refraction: 1.641
Molar Refractivity: 109.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.24
ACD/KOC (pH 5.5): 614.77
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.24
ACD/KOC (pH 7.4): 614.77
Polar Surface Area: 119 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 302.3±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-011  (Modified Grain method)
    Subcooled liquid VP: 2.2E-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):  6.412
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.325 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.068E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -16.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5910
   Biowin2 (Non-Linear Model)     :   0.6405
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3781  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6859  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1372
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5926
 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):  2.93E-007 Pa (2.2E-009 mm Hg)
  Log Koa (Koawin est  ): 19.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.2 
       Octanol/air (Koa) model:  5.64E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.0275 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.365 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8628
      Log Koc:  3.936 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.257E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.159  years  
  Kb Half-Life at pH 7:      51.593  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.679 (BCF = 47.76)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.011E+014  hours   (3.755E+013 days)
    Half-Life from Model Lake :  9.83E+015  hours   (4.096E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       6.2e-009        1.57         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.349           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

Click to predict properties on the Chemicalize site


Advertisement