ChemSpider 2D Image | MFCD03530115 | C21H24N2O5S

MFCD03530115

  • Molecular FormulaC21H24N2O5S
  • Average mass416.491 Da
  • Monoisotopic mass416.140594 Da
  • ChemSpider ID2997690

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)phenyl]-3,4-dihydro-8-methyl-4-oxo-, 2-methylpropyl ester [ACD/Index Name]
6-(4-Acétoxyphényl)-8-méthyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate d'isobutyle [French] [ACD/IUPAC Name]
617694-65-2 [RN]
Isobutyl 6-(4-acetoxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate [ACD/IUPAC Name]
ISOBUTYL 6-[4-(ACETYLOXY)PHENYL]-8-METHYL-4-OXO-3,4-DIHYDRO-2H,6H-PYRIMIDO[2,1-B][1,3]THIAZINE-7-CARBOXYLATE
Isobutyl-6-(4-acetoxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazin-7-carboxylat [German] [ACD/IUPAC Name]
MFCD03530115
2-methylpropyl 6-[4-(acetyloxy)phenyl]-8-methyl-4-oxo-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
2-methylpropyl 6-[4-(acetyloxy)phenyl]-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
4-{8-methyl-7-[(2-methylpropyl)oxycarbonyl]-4-oxo-5,6-dihydro-2H,3H-pyrimidino[2,1-b]1,3-thiazaperhydroin-6-yl}phenyl acetate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 542.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.6±32.9 °C
Index of Refraction: 1.620
Molar Refractivity: 111.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.68
ACD/KOC (pH 5.5): 883.47
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.68
ACD/KOC (pH 7.4): 883.47
Polar Surface Area: 111 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 47.3±7.0 dyne/cm
Molar Volume: 316.3±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-011  (Modified Grain method)
    Subcooled liquid VP: 7.02E-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):  1.488
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.937E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -14.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1078
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5050  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9102  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3501
   Biowin6 (MITI Non-Linear Model):   0.1094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4349
 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):  9.36E-007 Pa (7.02E-009 mm Hg)
  Log Koa (Koawin est  ): 18.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21 
       Octanol/air (Koa) model:  4.25E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.1627 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.685 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.861E+004
      Log Koc:  4.270 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.491E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.448  days   
  Kb Half-Life at pH 7:      94.479  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.195 (BCF = 156.7)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  8.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.47E+013  hours   (6.124E+011 days)
    Half-Life from Model Lake : 1.603E+014  hours   (6.68E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       1.11e-007       1.77         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.51            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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