ChemSpider 2D Image | Ethyl (2Z)-7-methyl-2-(4-nitrobenzylidene)-3-oxo-5-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate | C23H19N3O5S

Ethyl (2Z)-7-methyl-2-(4-nitrobenzylidene)-3-oxo-5-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

  • Molecular FormulaC23H19N3O5S
  • Average mass449.479 Da
  • Monoisotopic mass449.104553 Da
  • ChemSpider ID4497126
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-7-Méthyl-2-(4-nitrobenzylidène)-3-oxo-5-phényl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5H-Thiazolo[3,2-a]pyrimidine-6-carboxylic acid, 2,3-dihydro-7-methyl-2-[(4-nitrophenyl)methylene]-3-oxo-5-phenyl-, ethyl ester, (2Z)- [ACD/Index Name]
Ethyl (2Z)-7-methyl-2-(4-nitrobenzylidene)-3-oxo-5-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate [ACD/IUPAC Name]
Ethyl-(2Z)-7-methyl-2-(4-nitrobenzyliden)-3-oxo-5-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-carboxylat [German] [ACD/IUPAC Name]
ethyl (2Z)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-phenyl-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
ethyl 7-methyl-2-[(4-nitrophenyl)methylene]-3-oxo-5-phenyl-4,5-dihydro-1,3-thiazolidino[3,2-a]pyrimidine-6-carboxylate

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

BIM-0022440.P001 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 591.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 311.4±32.9 °C
Index of Refraction: 1.676
Molar Refractivity: 121.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 729.88
ACD/KOC (pH 5.5): 3900.49
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 729.88
ACD/KOC (pH 7.4): 3900.49
Polar Surface Area: 130 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 56.9±7.0 dyne/cm
Molar Volume: 323.2±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-014  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  0.06919
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.01E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.830E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -16.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7409
   Biowin2 (Non-Linear Model)     :   0.9363
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1443  (months      )
   Biowin4 (Primary Survey Model) :   3.5301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2217
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5883
 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):  4.03E-009 Pa (3.02E-011 mm Hg)
  Log Koa (Koawin est  ): 21.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  745 
       Octanol/air (Koa) model:  2.78E+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 =  75.8217 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.693 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    :  6.489E+005
      Log Koc:  5.812 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.858 (BCF = 721.5)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  9.01E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.378E+015  hours   (5.74E+013 days)
    Half-Life from Model Lake : 1.503E+016  hours   (6.262E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       2.11e-007       1.56         1000       
   Water     7.39            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  9.62            1.3e+004     0          
     Persistence Time: 3.16e+003 hr




                    

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