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Search term: MF = 'C_{24}H_{22}N_{2}O_{4}S_{2}'
ChemSpider 2D Image | MFCD04441685 | C24H22N2O4S2

MFCD04441685

  • Molecular FormulaC24H22N2O4S2
  • Average mass466.573 Da
  • Monoisotopic mass466.102112 Da
  • ChemSpider ID4900607

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-7-Méthyl-3-oxo-2-[(2E)-3-phényl-2-propén-1-ylidène]-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)-7-methyl-3-oxo-2-[(2E)-3-phenyl-2-propen-1-ylidene]-5-(2-thienyl)-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate [ACD/IUPAC Name]
2-METHOXYETHYL (2E)-7-METHYL-3-OXO-2-[(2E)-3-PHENYL-2-PROPENYLIDENE]-5-(2-THIENYL)-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRIMIDINE-6-CARBOXYLATE
2-Methoxyethyl (2E)-7-methyl-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-5-(2-thienyl)-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
2-Methoxyethyl-(2E)-7-methyl-3-oxo-2-[(2E)-3-phenyl-2-propen-1-yliden]-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, 2,3-dihydro-7-methyl-3-oxo-2-[(2E)-3-phenyl-2-propen-1-ylidene]-5-(2-thienyl)-, 2-methoxyethyl ester, (2E)- [ACD/Index Name]
617698-67-6 [RN]
MFCD04441685
(E)-2-methoxyethyl 7-methyl-3-oxo-2-((E)-3-phenylallylidene)-5-(thiophen-2-yl)-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxylate
2-methoxyethyl (2E)-7-methyl-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-5-(thiophen-2-yl)-2,3-dihydro-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: 1.3±0.1 g/cm3
Boiling Point: 617.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 327.1±34.3 °C
Index of Refraction: 1.652
Molar Refractivity: 129.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 507.77
ACD/KOC (pH 5.5): 3008.28
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 507.77
ACD/KOC (pH 7.4): 3008.28
Polar Surface Area: 122 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 354.9±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-014  (Modified Grain method)
    Subcooled liquid VP: 2.93E-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):  0.1313
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.96654 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.077E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -16.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6905
   Biowin2 (Non-Linear Model)     :   0.8211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2674  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6041  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0299
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6571
 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):  3.91E-009 Pa (2.93E-011 mm Hg)
  Log Koa (Koawin est  ): 20.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  768 
       Octanol/air (Koa) model:  1.4E+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 = 139.5083 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.920 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    17.113750 E-17 cm3/molecule-sec
      Half-Life =     0.067 Days (at 7E11 mol/cm3)
      Half-Life =      1.607 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    :  1.921E+005
      Log Koc:  5.283 

 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 = 2.861 (BCF = 726.9)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.911E+014  hours   (2.879E+013 days)
    Half-Life from Model Lake : 7.539E+015  hours   (3.141E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       6.87e-007       0.858        1000       
   Water     9.63            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  9.7             8.1e+003     0          
     Persistence Time: 2.04e+003 hr

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