ChemSpider 2D Image | MFCD03530144 | C25H24N2O4S

MFCD03530144

  • Molecular FormulaC25H24N2O4S
  • Average mass448.534 Da
  • Monoisotopic mass448.145691 Da
  • ChemSpider ID4737599

  • Double-bond stereo - Double-bond stereo

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, 3,4-dihydro-6-[(E)-2-(2-methoxyphenyl)ethenyl]-8-methyl-4-oxo-, phenylmethyl ester [ACD/Index Name]
6-[(E)-2-(2-Méthoxyphényl)vinyl]-8-méthyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate de benzyle [French] [ACD/IUPAC Name]
624725-96-8 [RN]
benzyl 6-[(E)-2-(2-methoxyphenyl)ethenyl]-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
Benzyl 6-[(E)-2-(2-methoxyphenyl)vinyl]-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate [ACD/IUPAC Name]
Benzyl-6-[(E)-2-(2-methoxyphenyl)vinyl]-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazin-7-carboxylat [German] [ACD/IUPAC Name]
MFCD03530144
(E)-benzyl 6-(2-methoxystyryl)-8-methyl-4-oxo-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
benzyl 6-[(E)-2-(2-methoxyphenyl)ethenyl]-8-methyl-4-oxo-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
phenylmethyl 6-[(1E)-2-(2-methoxyphenyl)vinyl]-8-methyl-4-oxo-5,6-dihydro-2H,3H-pyrimidino[2,1-b]1,3-thiazaperhydroine-7-carboxylate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 600.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 317.1±34.3 °C
Index of Refraction: 1.628
Molar Refractivity: 126.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 303.14
ACD/KOC (pH 5.5): 2079.54
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 303.14
ACD/KOC (pH 7.4): 2079.54
Polar Surface Area: 94 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 356.5±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-013  (Modified Grain method)
    Subcooled liquid VP: 8.58E-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):  0.04363
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.078434 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.301E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -15.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1783
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2578  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1267
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5367
 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):  1.14E-008 Pa (8.58E-011 mm Hg)
  Log Koa (Koawin est  ): 20.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  262 
       Octanol/air (Koa) model:  1.25E+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 = 151.9501 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 159.5501 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.845 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.804 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.218750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.934 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.307 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  7.866E+005
      Log Koc:  5.896 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.545E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.356  years  
  Kb Half-Life at pH 7:      33.558  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.396 (BCF = 2488)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.24E+014  hours   (5.167E+012 days)
    Half-Life from Model Lake : 1.353E+015  hours   (5.636E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       9.79e-007       0.902        1000       
   Water     6.44            900          1000       
   Soil      64.7            1.8e+003     1000       
   Sediment  28.9            8.1e+003     0          
     Persistence Time: 2.54e+003 hr

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