ChemSpider 2D Image | 6-[1,3-Dihydroxy-2-(hydroxymethyl)-2-propanyl]-5-(4-methoxyphenyl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione | C19H23N3O6

6-[1,3-Dihydroxy-2-(hydroxymethyl)-2-propanyl]-5-(4-methoxyphenyl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione

  • Molecular FormulaC19H23N3O6
  • Average mass389.402 Da
  • Monoisotopic mass389.158691 Da
  • ChemSpider ID1533778

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

1H-Pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione, 6-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]-5-(4-methoxyphenyl)-1,3-dimethyl- [ACD/Index Name]
6-[1,3-Dihydroxy-2-(hydroxymethyl)-2-propanyl]-5-(4-methoxyphenyl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidin-2,4(3H,6H)-dion [German] [ACD/IUPAC Name]
6-[1,3-Dihydroxy-2-(hydroxymethyl)-2-propanyl]-5-(4-methoxyphenyl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione [ACD/IUPAC Name]
6-[1,3-Dihydroxy-2-(hydroxyméthyl)-2-propanyl]-5-(4-méthoxyphényl)-1,3-diméthyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione [French] [ACD/IUPAC Name]
6-(2-Hydroxy-1,1-bis-hydroxymethyl-ethyl)-5-(4-methoxy-phenyl)-1,3-dimethyl-1,6-dihydro-pyrrolo[3,4-d]pyrimidine-2,4-dione
6-[1,1-bis(hydroxymethyl)-2-hydroxyethyl]-5-(4-methoxyphenyl)-1,3-dimethyl-1,3-dihydropyrrolo[3,4-d]pyrimidine-2,4-dione
6-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-(4-methoxyphenyl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
6-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
848755-26-0 [RN]
AC1M0R7B
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02436153 [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: 677.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 104.5±3.0 kJ/mol
    Flash Point: 363.5±34.3 °C
    Index of Refraction: 1.630
    Molar Refractivity: 100.0±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.00
    ACD/LogD (pH 5.5): 0.57
    ACD/BCF (pH 5.5): 1.61
    ACD/KOC (pH 5.5): 48.82
    ACD/LogD (pH 7.4): 0.57
    ACD/BCF (pH 7.4): 1.61
    ACD/KOC (pH 7.4): 48.82
    Polar Surface Area: 115 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 55.3±7.0 dyne/cm
    Molar Volume: 280.8±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-020  (Modified Grain method)
    Subcooled liquid VP: 7.56E-017 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):  350.4
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23252 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.357E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -17.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9863
   Biowin2 (Non-Linear Model)     :   0.7954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5483  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5979  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4905
   Biowin6 (MITI Non-Linear Model):   0.1156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4403
 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):  1.01E-014 Pa (7.56E-017 mm Hg)
  Log Koa (Koawin est  ): 18.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E+008 
       Octanol/air (Koa) model:  2.02E+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 = 215.4274 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 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    :  10
      Log Koc:  1.000 

 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 = -0.442 (BCF = 0.3613)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.573E+016  hours   (1.072E+015 days)
    Half-Life from Model Lake : 2.807E+017  hours   (1.17E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0118          1.19         1000       
   Water     39.4            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1e+003 hr

    Click to predict properties on the Chemicalize site


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