ChemSpider 2D Image | Ethyl 2-{[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]amino}-4-{[(4-methylphenyl)sulfanyl]methyl}-5-pyrimidinecarboxylate | C22H24N4O4S2

Ethyl 2-{[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]amino}-4-{[(4-methylphenyl)sulfanyl]methyl}-5-pyrimidinecarboxylate

  • Molecular FormulaC22H24N4O4S2
  • Average mass472.580 Da
  • Monoisotopic mass472.123901 Da
  • ChemSpider ID1499347

More details:

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

2-{[5-(Éthoxycarbonyl)-4-méthyl-1,3-thiazol-2-yl]amino}-4-{[(4-méthylphényl)sulfanyl]méthyl}-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 2-[[5-(ethoxycarbonyl)-4-methyl-2-thiazolyl]amino]-4-[[(4-methylphenyl)thio]methyl]-, ethyl ester [ACD/Index Name]
Ethyl 2-{[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]amino}-4-{[(4-methylphenyl)sulfanyl]methyl}-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-2-{[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]amino}-4-{[(4-methylphenyl)sulfanyl]methyl}-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
2-(5-Ethoxycarbonyl-4-methyl-thiazol-2-ylamino)-4-p-tolylsulfanylmethyl-pyrimidine-5-carboxylic acid ethyl ester
ethyl 2-({5-(ethoxycarbonyl)-4-[(4-methylphenylthio)methyl]pyrimidin-2-yl}amino)-4-methyl-1,3-thiazole-5-carboxylate
ethyl 2-{[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]amino}-4-{[(4-methylphenyl)sulfanyl]methyl}pyrimidine-5-carboxylate
ethyl 2-{[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]amino}-4-{[(4-methylphenyl)thio]methyl}pyrimidine-5-carboxylate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 655.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 350.1±34.3 °C
Index of Refraction: 1.631
Molar Refractivity: 124.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1804.40
ACD/KOC (pH 5.5): 7455.06
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1804.84
ACD/KOC (pH 7.4): 7456.85
Polar Surface Area: 157 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 68.2±5.0 dyne/cm
Molar Volume: 350.1±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-012  (Modified Grain method)
    Subcooled liquid VP: 3.99E-010 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):  0.004499
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.198E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -13.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7465
   Biowin2 (Non-Linear Model)     :   0.9760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1506  (months      )
   Biowin4 (Primary Survey Model) :   3.3784  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0040
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4332
 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):  5.32E-008 Pa (3.99E-010 mm Hg)
  Log Koa (Koawin est  ): 20.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56.4 
       Octanol/air (Koa) model:  3.98E+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 =  27.7942 E-12 cm3/molecule-sec
      Half-Life =     0.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.85E+004
      Log Koc:  4.455 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.551E-002  L/mol-sec
  Kb Half-Life at pH 8:     106.231  days   
  Kb Half-Life at pH 7:       2.908  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.148 (BCF = 1.406e+004)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.228E+012  hours   (1.762E+011 days)
    Half-Life from Model Lake : 4.613E+013  hours   (1.922E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  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       2.68e-006       9.24         1000       
   Water     1.83            1.44e+003    1000       
   Soil      46.6            2.88e+003    1000       
   Sediment  51.6            1.3e+004     0          
     Persistence Time: 5.65e+003 hr

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