ChemSpider 2D Image | Ethyl 4-[5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate | C24H23N3O5

Ethyl 4-[5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate

  • Molecular FormulaC24H23N3O5
  • Average mass433.457 Da
  • Monoisotopic mass433.163757 Da
  • ChemSpider ID1060816

More details:

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

4-[5-(4-Méthoxyphényl)-1,3-diméthyl-2,4-dioxo-1,2,3,4-tétrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[1,2,3,4-tetrahydro-5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-6H-pyrrolo[3,4-d]pyrimidin-6-yl]-, ethyl ester [ACD/Index Name]
Ethyl 4-[5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate [ACD/IUPAC Name]
Ethyl-4-[5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoat [German] [ACD/IUPAC Name]
4-[5-(4-Methoxy-phenyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrrolo[3,4-d]pyrimidin-6-yl]-benzoic acid ethyl ester
682347-13-3 [RN]
ethyl 4-(5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-3,4-dihydro-1H-pyrrolo[3,4-d]pyrimidin-6(2H)-yl)benzoate
ethyl 4-[5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-1,3-dihydropyrrolo[3,4-d]pyrimidin-6-yl]benzoate
ethyl 4-[5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]benzoate

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

A3110/0131758 [DBID]

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

    Density: 1.3±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: 1.624
    Molar Refractivity: 119.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 768.40
    ACD/KOC (pH 5.5): 4046.74
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 768.40
    ACD/KOC (pH 7.4): 4046.74
    Polar Surface Area: 81 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 47.8±7.0 dyne/cm
    Molar Volume: 338.3±7.0 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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-015  (Modified Grain method)
    Subcooled liquid VP: 4.26E-012 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):  1.463
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.429E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -16.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8473
   Biowin2 (Non-Linear Model)     :   0.9601
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3234  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5284  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0866
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0348
 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):  5.68E-010 Pa (4.26E-012 mm Hg)
  Log Koa (Koawin est  ): 20.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.28E+003 
       Octanol/air (Koa) model:  4.58E+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 = 204.6065 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4948
      Log Koc:  3.694 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.597E-002  L/mol-sec
  Kb Half-Life at pH 8:     222.988  days   
  Kb Half-Life at pH 7:       6.105  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.106 (BCF = 127.7)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.131E+015  hours   (8.879E+013 days)
    Half-Life from Model Lake : 2.325E+016  hours   (9.687E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       1.77e-006       1.25         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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