ChemSpider 2D Image | MFCD00695810 | C18H20N2O4S

MFCD00695810

  • Molecular FormulaC18H20N2O4S
  • Average mass360.427 Da
  • Monoisotopic mass360.114380 Da
  • ChemSpider ID2148189

More details:

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

324543-13-7 [RN]
5-(4-Méthoxyphényl)-2,7-diméthyl-3-oxo-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-5-(4-methoxyphenyl)-2,7-dimethyl-3-oxo-, ethyl ester [ACD/Index Name]
Ethyl 5-(4-methoxyphenyl)-2,7-dimethyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate [ACD/IUPAC Name]
Ethyl-5-(4-methoxyphenyl)-2,7-dimethyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-carboxylat [German] [ACD/IUPAC Name]
MFCD00695810
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
ethyl 5-(4-methoxyphenyl)-2,7-dimethyl-3-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Ethyl 5-(4-methoxyphenyl)-2,7-dimethyl-3-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxylate
ethyl 5-(4-methoxyphenyl)-2,7-dimethyl-3-oxo-4,5-dihydro-2H-1,3-thiazolidino[3,2-a]pyrimidine-6-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00246438 [DBID]
BIM-0036649.P001 [DBID]
CBMicro_036547 [DBID]
CDS1_004803 [DBID]
DivK1c_005843 [DBID]
EU-0044879 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 485.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 247.1±31.5 °C
    Index of Refraction: 1.630
    Molar Refractivity: 96.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 54.12
    ACD/KOC (pH 5.5): 605.82
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 54.12
    ACD/KOC (pH 7.4): 605.82
    Polar Surface Area: 94 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 46.7±7.0 dyne/cm
    Molar Volume: 270.9±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-010  (Modified Grain method)
    Subcooled liquid VP: 3.95E-008 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):  8.776
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.340E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -14.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0922
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4305  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8392  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3921
   Biowin6 (MITI Non-Linear Model):   0.1087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0166
 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):  5.27E-006 Pa (3.95E-008 mm Hg)
  Log Koa (Koawin est  ): 17.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.57 
       Octanol/air (Koa) model:  4.81E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.0524 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.710 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9504
      Log Koc:  3.978 

 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 = 1.812 (BCF = 64.8)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.897E+012  hours   (2.04E+011 days)
    Half-Life from Model Lake : 5.342E+013  hours   (2.226E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       5.46e-008       1.78         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.497           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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