ChemSpider 2D Image | Methyl 4-(3-ethoxy-4-{2-[(4-methylphenyl)amino]-2-oxoethoxy}phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C24H27N3O5S

Methyl 4-(3-ethoxy-4-{2-[(4-methylphenyl)amino]-2-oxoethoxy}phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC24H27N3O5S
  • Average mass469.553 Da
  • Monoisotopic mass469.167145 Da
  • ChemSpider ID2213249

More details:

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

4-(3-Éthoxy-4-{2-[(4-méthylphényl)amino]-2-oxoéthoxy}phényl)-6-méthyl-2-thioxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de méthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-[3-ethoxy-4-[2-[(4-methylphenyl)amino]-2-oxoethoxy]phenyl]-1,2,3,4-tetrahydro-6-methyl-2-thioxo-, methyl ester [ACD/Index Name]
Methyl 4-(3-ethoxy-4-{2-[(4-methylphenyl)amino]-2-oxoethoxy}phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Methyl-4-(3-ethoxy-4-{2-[(4-methylphenyl)amino]-2-oxoethoxy}phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
methyl 4-(3-ethoxy-4-{[(4-methylphenyl)carbamoyl]methoxy}phenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
methyl 4-(3-ethoxy-4-{2-[(4-methylphenyl)amino]-2-oxoethoxy}phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.632
Molar Refractivity: 127.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 78.20
ACD/KOC (pH 5.5): 788.42
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 78.18
ACD/KOC (pH 7.4): 788.27
Polar Surface Area: 130 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 61.4±5.0 dyne/cm
Molar Volume: 358.8±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-016  (Modified Grain method)
    Subcooled liquid VP: 2.28E-013 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):  3.06
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19507 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.533E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -16.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4370
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0022  (months      )
   Biowin4 (Primary Survey Model) :   3.8958  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4920
   Biowin6 (MITI Non-Linear Model):   0.1372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9652
 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):  3.04E-011 Pa (2.28E-013 mm Hg)
  Log Koa (Koawin est  ): 19.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E+004 
       Octanol/air (Koa) model:  1.5E+007 
   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 = 237.4296 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3170
      Log Koc:  3.501 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.611 (BCF = 40.87)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  4E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.172E+015  hours   (1.322E+014 days)
    Half-Life from Model Lake :  3.46E+016  hours   (1.442E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       1.83e-005       0.838        1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.268           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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