ChemSpider 2D Image | Ethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C15H16N2O4S

Ethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC15H16N2O4S
  • Average mass320.363 Da
  • Monoisotopic mass320.083069 Da
  • ChemSpider ID2109093

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

4-(1,3-Benzodioxol-5-yl)-6-méthyl-2-thioxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydro-6-methyl-2-thioxo-, ethyl ester [ACD/Index Name]
Ethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
ethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Ethyl-4-(1,3-benzodioxol-5-yl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
292852-29-0 [RN]
4-Benzo[1,3]dioxol-5-yl-6-methyl-2-thioxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
AC1MD5NR
AGN-PC-0JV5T7
Ambcb6240762
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00664328 [DBID]
ZINC00084636 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 438.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 218.9±31.5 °C
    Index of Refraction: 1.650
    Molar Refractivity: 83.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 17.18
    ACD/KOC (pH 5.5): 266.52
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 17.18
    ACD/KOC (pH 7.4): 266.48
    Polar Surface Area: 101 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 64.7±5.0 dyne/cm
    Molar Volume: 228.9±5.0 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) =  0.73
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  486.04  (Adapted Stein & Brown method)
        Melting Pt (deg C):  206.08  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.47E-010  (Modified Grain method)
        Subcooled liquid VP: 6.18E-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):  2.251e+004
           log Kow used: 0.73 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1627.3 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.26E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.399E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.73  (KowWin est)
      Log Kaw used:  -8.875  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.605
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2846
       Biowin2 (Non-Linear Model)     :   0.1640
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5599  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8004  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3333
       Biowin6 (MITI Non-Linear Model):   0.0500
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5087
     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):  8.24E-006 Pa (6.18E-008 mm Hg)
      Log Koa (Koawin est  ): 9.605
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.364 
           Octanol/air (Koa) model:  0.000989 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.929 
           Mackay model           :  0.967 
           Octanol/air (Koa) model:  0.0733 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 442.7153 E-12 cm3/molecule-sec
          Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    17.395 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    17.033749 E-17 cm3/molecule-sec
          Half-Life =     0.067 Days (at 7E11 mol/cm3)
          Half-Life =      1.615 Hrs
       Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.73 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.215E+007  hours   (1.339E+006 days)
        Half-Life from Model Lake : 3.507E+008  hours   (1.461E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.87  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.78  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       0.007           0.427        1000       
       Water     44.6            900          1000       
       Soil      55.3            1.8e+003     1000       
       Sediment  0.0902          8.1e+003     0          
         Persistence Time: 895 hr
    
    
    
    
                        

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