ChemSpider 2D Image | Methyl (2E)-5-(4-acetoxyphenyl)-7-methyl-3-oxo-2-(3-pyridinylmethylene)-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate | C23H19N3O5S

Methyl (2E)-5-(4-acetoxyphenyl)-7-methyl-3-oxo-2-(3-pyridinylmethylene)-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

  • Molecular FormulaC23H19N3O5S
  • Average mass449.479 Da
  • Monoisotopic mass449.104553 Da
  • ChemSpider ID4506709
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-5-(4-Acétoxyphényl)-7-méthyl-3-oxo-2-(3-pyridinylméthylène)-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate de méthyle [French] [ACD/IUPAC Name]
5H-Thiazolo[3,2-a]pyrimidine-6-carboxylic acid, 5-[4-(acetyloxy)phenyl]-2,3-dihydro-7-methyl-3-oxo-2-(3-pyridinylmethylene)-, methyl ester, (2E)- [ACD/Index Name]
Methyl (2E)-5-(4-acetoxyphenyl)-7-methyl-3-oxo-2-(3-pyridinylmethylene)-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate [ACD/IUPAC Name]
Methyl (2E)-5-(4-acetoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylene)-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Methyl-(2E)-5-(4-acetoxyphenyl)-7-methyl-3-oxo-2-(3-pyridinylmethylen)-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-carboxylat [German] [ACD/IUPAC Name]
(E)-methyl 5-(4-acetoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylene)-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxylate
473567-91-8 [RN]
c23h19n3o5s
methyl (2E)-5-(4-acetyloxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
methyl (2E)-5-[4-(acetyloxy)phenyl]-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40639084 [DBID]
BAS 02235031 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 605.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 319.9±34.3 °C
Index of Refraction: 1.666
Molar Refractivity: 121.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.15
ACD/KOC (pH 5.5): 497.46
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.28
ACD/KOC (pH 7.4): 499.09
Polar Surface Area: 123 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 53.3±7.0 dyne/cm
Molar Volume: 325.4±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.82E-013  (Modified Grain method)
    Subcooled liquid VP: 1.75E-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):  7.13
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  258.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.828E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -18.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9375
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2179  (months      )
   Biowin4 (Primary Survey Model) :   3.8439  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2189
   Biowin6 (MITI Non-Linear Model):   0.0214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2104
 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):  2.33E-008 Pa (1.75E-010 mm Hg)
  Log Koa (Koawin est  ): 21.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  129 
       Octanol/air (Koa) model:  1.16E+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 =  73.3104 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.751 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.493750 E-17 cm3/molecule-sec
      Half-Life =     0.121 Days (at 7E11 mol/cm3)
      Half-Life =      2.897 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    :  1.337E+005
      Log Koc:  5.126 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.501E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.437  days   
  Kb Half-Life at pH 7:      94.368  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.395 (BCF = 24.82)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.58E+017  hours   (1.908E+016 days)
    Half-Life from Model Lake : 4.997E+018  hours   (2.082E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       1.27e-010       1.59         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr




                    

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