ChemSpider 2D Image | Allyl 6-[3-methoxy-4-(3-methylbutoxy)phenyl]-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate | C24H30N2O5S

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

  • Molecular FormulaC24H30N2O5S
  • Average mass458.570 Da
  • Monoisotopic mass458.187531 Da
  • ChemSpider ID4173516

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-6-[3-methoxy-4-(3-methylbutoxy)phenyl]-8-methyl-4-oxo-, 2-propen-1-yl ester [ACD/Index Name]
6-[3-Méthoxy-4-(3-méthylbutoxy)phényl]-8-méthyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate d'allyle [French] [ACD/IUPAC Name]
Allyl 6-[3-methoxy-4-(3-methylbutoxy)phenyl]-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate [ACD/IUPAC Name]
Allyl-6-[3-methoxy-4-(3-methylbutoxy)phenyl]-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazin-7-carboxylat [German] [ACD/IUPAC Name]
620157-18-8 [RN]
allyl 6-(4-(isopentyloxy)-3-methoxyphenyl)-8-methyl-4-oxo-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
prop-2-en-1-yl 6-[3-methoxy-4-(3-methylbutoxy)phenyl]-8-methyl-4-oxo-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
prop-2-en-1-yl 6-[3-methoxy-4-(3-methylbutoxy)phenyl]-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
prop-2-enyl 6-[3-methoxy-4-(3-methylbutoxy)phenyl]-8-methyl-4-oxo-5,6-dihydro-2H,3H-pyrimidino[2,1-b]1,3-thiazaperhydroine-7-carboxylate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 569.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 298.0±32.9 °C
Index of Refraction: 1.587
Molar Refractivity: 125.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 454.26
ACD/KOC (pH 5.5): 2777.79
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 454.26
ACD/KOC (pH 7.4): 2777.79
Polar Surface Area: 103 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 42.4±7.0 dyne/cm
Molar Volume: 372.8±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-012  (Modified Grain method)
    Subcooled liquid VP: 3.95E-010 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):  0.05311
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.057265 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.784E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -14.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1774
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1555  (months      )
   Biowin4 (Primary Survey Model) :   3.7748  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3808
   Biowin6 (MITI Non-Linear Model):   0.0922
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3239
 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):  5.27E-008 Pa (3.95E-010 mm Hg)
  Log Koa (Koawin est  ): 19.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57 
       Octanol/air (Koa) model:  2.06E+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 = 154.6679 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.830 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 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    :  1.378E+005
      Log Koc:  5.139 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.607E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.917  years  
  Kb Half-Life at pH 7:      39.173  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.262 (BCF = 1827)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.043E+013  hours   (1.268E+012 days)
    Half-Life from Model Lake :  3.32E+014  hours   (1.383E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       5.65e-007       1.09         1000       
   Water     5.55            1.44e+003    1000       
   Soil      71.1            2.88e+003    1000       
   Sediment  23.4            1.3e+004     0          
     Persistence Time: 3.7e+003 hr

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