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ChemSpider 2D Image | 2-Methoxyethyl 6-[4-(hexyloxy)-3-methoxyphenyl]-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate | C25H34N2O6S

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

  • Molecular FormulaC25H34N2O6S
  • Average mass490.612 Da
  • Monoisotopic mass490.213745 Da
  • ChemSpider ID4236356

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-(hexyloxy)-3-methoxyphenyl]-3,4-dihydro-8-methyl-4-oxo-, 2-methoxyethyl ester [ACD/Index Name]
2-Methoxyethyl 6-[4-(hexyloxy)-3-methoxyphenyl]-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate [ACD/IUPAC Name]
2-Methoxyethyl-6-[4-(hexyloxy)-3-methoxyphenyl]-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazin-7-carboxylat [German] [ACD/IUPAC Name]
6-[4-(Hexyloxy)-3-méthoxyphényl]-8-méthyl-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 6-(4-(hexyloxy)-3-methoxyphenyl)-8-methyl-4-oxo-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
2-methoxyethyl 6-(4-hexoxy-3-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
2-methoxyethyl 6-(4-hexyloxy-3-methoxyphenyl)-8-methyl-4-oxo-5,6-dihydro-2H,3H-pyrimidino[2,1-b]1,3-thiazaperhydroine-7-carboxylate
2-methoxyethyl 6-[4-(hexyloxy)-3-methoxyphenyl]-8-methyl-4-oxo-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
879192-50-4 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 597.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.0±3.0 kJ/mol
    Flash Point: 315.1±32.9 °C
    Index of Refraction: 1.578
    Molar Refractivity: 131.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 497.72
    ACD/KOC (pH 5.5): 2965.54
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 497.72
    ACD/KOC (pH 7.4): 2965.54
    Polar Surface Area: 112 Å2
    Polarizability: 52.1±0.5 10-24cm3
    Surface Tension: 43.4±7.0 dyne/cm
    Molar Volume: 396.1±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-013  (Modified Grain method)
    Subcooled liquid VP: 5.98E-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):  0.09901
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.024E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -16.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9232
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3744  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9879  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5168
   Biowin6 (MITI Non-Linear Model):   0.1697
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4085
 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):  7.97E-009 Pa (5.98E-011 mm Hg)
  Log Koa (Koawin est  ): 21.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  376 
       Octanol/air (Koa) model:  3.61E+008 
   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 = 137.9705 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.930 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    :  3.044E+004
      Log Koc:  4.483 

 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 = 1.834 (BCF = 68.21)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  6.47E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.004E+015  hours   (8.352E+013 days)
    Half-Life from Model Lake : 2.187E+016  hours   (9.111E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       1.16e-007       1.24         1000       
   Water     9.75            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  8.98            8.1e+003     0          
     Persistence Time: 2.02e+003 hr

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