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Search term: MF = 'C_{22}H_{24}N_{2}O_{6}S_{2}'
ChemSpider 2D Image | 2-Methoxyethyl 4-{3-ethoxy-4-[(2-thienylcarbonyl)oxy]phenyl}-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C22H24N2O6S2

2-Methoxyethyl 4-{3-ethoxy-4-[(2-thienylcarbonyl)oxy]phenyl}-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC22H24N2O6S2
  • Average mass476.566 Da
  • Monoisotopic mass476.107574 Da
  • ChemSpider ID2844309

More details:

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

2-Methoxyethyl 4-{3-ethoxy-4-[(2-thienylcarbonyl)oxy]phenyl}-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
2-Methoxyethyl-4-{3-ethoxy-4-[(2-thienylcarbonyl)oxy]phenyl}-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-{3-Éthoxy-4-[(2-thiénylcarbonyl)oxy]phényl}-6-méthyl-2-thioxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-[3-ethoxy-4-[(2-thienylcarbonyl)oxy]phenyl]-1,2,3,4-tetrahydro-6-methyl-2-thioxo-, 2-methoxyethyl ester [ACD/Index Name]
2-ethoxy-4-{5-[(2-methoxyethyl)oxycarbonyl]-6-methyl-2-thioxo(1,3,4-trihydropyrimidin-4-yl)}phenyl thiophene-2-carboxylate
2-methoxyethyl 4-(3-ethoxy-4-((thiophene-2-carbonyl)oxy)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-methoxyethyl 4-{3-ethoxy-4-[(thiophen-2-ylcarbonyl)oxy]phenyl}-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
685551-07-9 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 627.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 333.0±34.3 °C
Index of Refraction: 1.632
Molar Refractivity: 124.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 225.43
ACD/KOC (pH 5.5): 1682.27
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 225.38
ACD/KOC (pH 7.4): 1681.84
Polar Surface Area: 155 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 63.6±5.0 dyne/cm
Molar Volume: 348.1±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.33E-014  (Modified Grain method)
    Subcooled liquid VP: 3.21E-011 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):  47.68
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6751 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.640E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -14.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8637
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3054  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8909  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4942
   Biowin6 (MITI Non-Linear Model):   0.1292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1676
 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):  4.28E-009 Pa (3.21E-011 mm Hg)
  Log Koa (Koawin est  ): 16.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  701 
       Octanol/air (Koa) model:  1.55E+004 
   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 = 229.2875 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 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    :  909.4
      Log Koc:  2.959 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.692E-001  L/mol-sec
  Kb Half-Life at pH 8:      29.796  days   
  Kb Half-Life at pH 7:     297.962  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.405 (BCF = 25.4)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.145E+012  hours   (2.56E+011 days)
    Half-Life from Model Lake : 6.704E+013  hours   (2.793E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       8.4e-005        0.861        1000       
   Water     14.2            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.182           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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