ChemSpider 2D Image | Ethyl 4-[3-methoxy-2-(pentyloxy)phenyl]-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C20H28N2O4S

Ethyl 4-[3-methoxy-2-(pentyloxy)phenyl]-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC20H28N2O4S
  • Average mass392.512 Da
  • Monoisotopic mass392.176971 Da
  • ChemSpider ID4404278

More details:

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

4-[3-Méthoxy-2-(pentyloxy)phényl]-6-méthyl-2-thioxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-[3-methoxy-2-(pentyloxy)phenyl]-6-methyl-2-thioxo-, ethyl ester [ACD/Index Name]
5-pyrimidinecarboxylic acid, 1,6-dihydro-2-mercapto-6-[3-methoxy-2-(pentyloxy)phenyl]-4-methyl-, ethyl ester
Ethyl 4-[3-methoxy-2-(pentyloxy)phenyl]-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-4-[3-methoxy-2-(pentyloxy)phenyl]-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
732248-28-1 [RN]
ethyl 4-(3-methoxy-2-(pentyloxy)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
ethyl 4-(3-methoxy-2-pentoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
ethyl 6-[3-methoxy-2-(pentyloxy)phenyl]-4-methyl-2-sulfanyl-1,6-dihydro-5-pyrimidinecarboxylate
ethyl 6-[3-methoxy-2-(pentyloxy)phenyl]-4-methyl-2-sulfanyl-1,6-dihydropyrimidine-5-carboxylate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 484.3±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: 246.7±31.5 °C
    Index of Refraction: 1.576
    Molar Refractivity: 108.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 842.83
    ACD/KOC (pH 5.5): 4323.61
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 842.70
    ACD/KOC (pH 7.4): 4322.91
    Polar Surface Area: 101 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 51.2±5.0 dyne/cm
    Molar Volume: 328.6±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-011  (Modified Grain method)
    Subcooled liquid VP: 3E-009 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):  25.76
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.098264 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.749E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -10.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3173
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5999  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1391  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6689
   Biowin6 (MITI Non-Linear Model):   0.5049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0368
 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):  4E-007 Pa (3E-009 mm Hg)
  Log Koa (Koawin est  ): 13.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5 
       Octanol/air (Koa) model:  14.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.6577 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4043
      Log Koc:  3.607 

 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 = 2.122 (BCF = 132.3)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.105E+008  hours   (2.544E+007 days)
    Half-Life from Model Lake :  6.66E+009  hours   (2.775E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.00536         0.865        1000       
   Water     12.3            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  1.3             8.1e+003     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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