ChemSpider 2D Image | Ethyl 4-(3,4-dimethoxyphenyl)-2-{[(1,3-dimethyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]amino}-3-thiophenecarboxylate | C22H23N3O7S

Ethyl 4-(3,4-dimethoxyphenyl)-2-{[(1,3-dimethyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]amino}-3-thiophenecarboxylate

  • Molecular FormulaC22H23N3O7S
  • Average mass473.499 Da
  • Monoisotopic mass473.125671 Da
  • ChemSpider ID4631545

More details:

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

3-Thiophenecarboxylic acid, 4-(3,4-dimethoxyphenyl)-2-[[(tetrahydro-1,3-dimethyl-2,4,6-trioxo-5(2H)-pyrimidinylidene)methyl]amino]-, ethyl ester [ACD/Index Name]
4-(3,4-Diméthoxyphényl)-2-{[(1,3-diméthyl-2,4,6-trioxotétrahydro-5(2H)-pyrimidinylidène)méthyl]amino}-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-(3,4-dimethoxyphenyl)-2-{[(1,3-dimethyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]amino}-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-4-(3,4-dimethoxyphenyl)-2-{[(1,3-dimethyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinyliden)methyl]amino}-3-thiophencarboxylat [German] [ACD/IUPAC Name]
332026-13-8 [RN]
4-(3,4-Dimethoxy-phenyl)-2-[(1,3-dimethyl-2,4,6-trioxo-tetrahydro-pyrimidin-5-ylidenemethyl)-amino]-thiophene-3-carboxylic acid ethyl ester
ethyl 4-(3,4-dimethoxyphenyl)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methylamino]thiophene-3-carboxylate
ethyl 4-(3,4-dimethoxyphenyl)-2-{[(1,3-dimethyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl]amino}thiophene-3-carboxylate
RJWKRMLLVVLARY-UHFFFAOYSA-N

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

AG-205/33682047 [DBID]
BAS 00829392 [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: 571.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.5±32.9 °C
    Index of Refraction: 1.648
    Molar Refractivity: 123.6±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.73
    ACD/KOC (pH 5.5): 476.78
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.73
    ACD/KOC (pH 7.4): 476.78
    Polar Surface Area: 143 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 61.9±3.0 dyne/cm
    Molar Volume: 339.8±3.0 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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  728.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-017  (Modified Grain method)
    Subcooled liquid VP: 2.86E-014 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):  27.7
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.466 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.104E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -20.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7264
   Biowin2 (Non-Linear Model)     :   0.9505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0418  (months      )
   Biowin4 (Primary Survey Model) :   3.4394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0295
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2590
 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):  3.81E-012 Pa (2.86E-014 mm Hg)
  Log Koa (Koawin est  ): 22.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E+005 
       Octanol/air (Koa) model:  1.55E+010 
   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 =  53.9062 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.381 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  506.7
      Log Koc:  2.705 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.726 (BCF = 5.323)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.633E+019  hours   (1.93E+018 days)
    Half-Life from Model Lake : 5.054E+020  hours   (2.106E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       1.71e-008       4.62         1000       
   Water     26.5            1.44e+003    1000       
   Soil      73.4            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.76e+003 hr

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