ChemSpider 2D Image | 5-(3,4-Dimethoxyphenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione | C26H29N3O6

5-(3,4-Dimethoxyphenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione

  • Molecular FormulaC26H29N3O6
  • Average mass479.525 Da
  • Monoisotopic mass479.205627 Da
  • ChemSpider ID21361442

More details:

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

1H-Pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione, 5-(3,4-dimethoxyphenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl- [ACD/Index Name]
5-(3,4-Dimethoxyphenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidin-2,4(3H,6H)-dion [German] [ACD/IUPAC Name]
5-(3,4-Dimethoxyphenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione [ACD/IUPAC Name]
5-(3,4-Diméthoxyphényl)-6-[2-(3,4-diméthoxyphényl)éthyl]-1,3-diméthyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione [French] [ACD/IUPAC Name]
1040699-77-1 [RN]
5-(3,4-dimethoxyphenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-1,3-dihydropyrrolo[3,4-d]pyrimidine-2,4-dione
5-(3,4-Dimethoxy-phenyl)-6-[2-(3,4-dimethoxy-phenyl)-ethyl]-1,3-dimethyl-1,6-dihydro-pyrrolo[3,4-d]pyrimidine-2,4-dione
5-(3,4-dimethoxyphenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 638.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.3±3.0 kJ/mol
    Flash Point: 339.8±34.3 °C
    Index of Refraction: 1.593
    Molar Refractivity: 130.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 139.67
    ACD/KOC (pH 5.5): 1194.21
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 139.67
    ACD/KOC (pH 7.4): 1194.21
    Polar Surface Area: 82 Å2
    Polarizability: 51.6±0.5 10-24cm3
    Surface Tension: 43.0±7.0 dyne/cm
    Molar Volume: 384.3±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.87E-016  (Modified Grain method)
    Subcooled liquid VP: 8.62E-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):  0.9748
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.003682 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.71E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.741E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -15.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1016
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8321  (months      )
   Biowin4 (Primary Survey Model) :   3.3958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1202
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3069
 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):  1.15E-010 Pa (8.62E-013 mm Hg)
  Log Koa (Koawin est  ): 18.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61E+004 
       Octanol/air (Koa) model:  2.23E+006 
   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 = 207.7312 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 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    :  1.386E+005
      Log Koc:  5.142 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.002 (BCF = 100.5)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  8.71E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.472E+014  hours   (6.133E+012 days)
    Half-Life from Model Lake : 1.606E+015  hours   (6.691E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       9.38e-005       1.24         1000       
   Water     9.19            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.812           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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