ChemSpider 2D Image | 5-(4-Methoxyphenyl)-1,3-dimethyl-6-(2-pyridinylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione | C21H20N4O3

5-(4-Methoxyphenyl)-1,3-dimethyl-6-(2-pyridinylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione

  • Molecular FormulaC21H20N4O3
  • Average mass376.409 Da
  • Monoisotopic mass376.153534 Da
  • ChemSpider ID577716

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-(4-methoxyphenyl)-1,3-dimethyl-6-(2-pyridinylmethyl)- [ACD/Index Name]
5-(4-Methoxyphenyl)-1,3-dimethyl-6-(2-pyridinylmethyl)-1H-pyrrolo[3,4-d]pyrimidin-2,4(3H,6H)-dion [German] [ACD/IUPAC Name]
5-(4-Methoxyphenyl)-1,3-dimethyl-6-(2-pyridinylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione [ACD/IUPAC Name]
5-(4-Méthoxyphényl)-1,3-diméthyl-6-(2-pyridinylméthyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione [French] [ACD/IUPAC Name]
5-(4-methoxyphenyl)-1,3-dimethyl-6-(2-pyridylmethyl)-1,3-dihydropyrrolo[3,4-d]pyrimidine-2,4-dione
5-(4-methoxyphenyl)-1,3-dimethyl-6-(pyridin-2-ylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
5-(4-methoxyphenyl)-1,3-dimethyl-6-(pyridin-2-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
5-(4-Methoxy-phenyl)-1,3-dimethyl-6-pyridin-2-ylmethyl-1,6-dihydro-pyrrolo[3,4-d]pyrimidine-2,4-dione
846066-17-9 [RN]
AC1LDAW4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000082790 [DBID]
SMR000044920 [DBID]
ZINC02429728 [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: 569.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 298.4±32.9 °C
    Index of Refraction: 1.651
    Molar Refractivity: 106.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.74
    ACD/KOC (pH 5.5): 626.07
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 56.92
    ACD/KOC (pH 7.4): 628.12
    Polar Surface Area: 68 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 49.9±7.0 dyne/cm
    Molar Volume: 292.0±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-013  (Modified Grain method)
    Subcooled liquid VP: 9.29E-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):  493.7
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.699E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -14.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5457
   Biowin2 (Non-Linear Model)     :   0.1511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0950  (months      )
   Biowin4 (Primary Survey Model) :   3.3630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2265
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5502
 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):  1.24E-008 Pa (9.29E-011 mm Hg)
  Log Koa (Koawin est  ): 17.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  242 
       Octanol/air (Koa) model:  6.03E+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 = 203.8788 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 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    :  1.034E+004
      Log Koc:  4.015 

 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 = 1.318 (BCF = 20.79)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.737E+013  hours   (1.14E+012 days)
    Half-Life from Model Lake : 2.986E+014  hours   (1.244E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       3.86e-006       1.26         1000       
   Water     13.4            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  0.145           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

    Click to predict properties on the Chemicalize site


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