ChemSpider 2D Image | MFCD04441555 | C24H22N2O6S2

MFCD04441555

  • Molecular FormulaC24H22N2O6S2
  • Average mass498.571 Da
  • Monoisotopic mass498.091919 Da
  • ChemSpider ID11969110

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(4-Acétoxybenzylidène)-7-méthyl-3-oxo-5-(2-thiényl)-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
2-Methoxyethyl (2E)-2-(4-acetoxybenzylidene)-7-methyl-3-oxo-5-(2-thienyl)-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate [ACD/IUPAC Name]
2-METHOXYETHYL (2E)-2-[4-(ACETYLOXY)BENZYLIDENE]-7-METHYL-3-OXO-5-(2-THIENYL)-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRIMIDINE-6-CARBOXYLATE
2-Methoxyethyl-(2E)-2-(4-acetoxybenzyliden)-7-methyl-3-oxo-5-(2-thienyl)-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-carboxylat [German] [ACD/IUPAC Name]
5H-Thiazolo[3,2-a]pyrimidine-6-carboxylic acid, 2-[[4-(acetyloxy)phenyl]methylene]-2,3-dihydro-7-methyl-3-oxo-5-(2-thienyl)-, 2-methoxyethyl ester, (2E)- [ACD/Index Name]
617697-15-1 [RN]
MFCD04441555
(E)-2-methoxyethyl 2-(4-acetoxybenzylidene)-7-methyl-3-oxo-5-(thiophen-2-yl)-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxylate
2-methoxyethyl (2E)-2-[4-(acetyloxy)benzylidene]-7-methyl-3-oxo-5-(thiophen-2-yl)-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
2-methoxyethyl (2E)-2-{[4-(acetyloxy)phenyl]methylidene}-7-methyl-3-oxo-5-(thiophen-2-yl)-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 638.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 340.0±34.3 °C
Index of Refraction: 1.658
Molar Refractivity: 131.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 284.09
ACD/KOC (pH 5.5): 1985.15
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 284.09
ACD/KOC (pH 7.4): 1985.15
Polar Surface Area: 148 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 53.3±7.0 dyne/cm
Molar Volume: 357.7±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-014  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  0.8197
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2176 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.425E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -18.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7213
   Biowin2 (Non-Linear Model)     :   0.9661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3149  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7820  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1985
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5405
 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):  2.75E-009 Pa (2.06E-011 mm Hg)
  Log Koa (Koawin est  ): 21.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+003 
       Octanol/air (Koa) model:  9.66E+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 = 103.5229 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.240 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    :  2.474E+004
      Log Koc:  4.393 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.388E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.782  days   
  Kb Half-Life at pH 7:      57.816  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.960 (BCF = 91.26)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.47E+016  hours   (3.113E+015 days)
    Half-Life from Model Lake : 8.149E+017  hours   (3.396E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       1.05e-008       1.34         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.752           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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