ChemSpider 2D Image | 1,3-Dimethyl-6-[2-(methylamino)-5-nitrophenyl]-5-(4-methylphenyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione | C22H21N5O4

1,3-Dimethyl-6-[2-(methylamino)-5-nitrophenyl]-5-(4-methylphenyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione

  • Molecular FormulaC22H21N5O4
  • Average mass419.433 Da
  • Monoisotopic mass419.159363 Da
  • ChemSpider ID2811318

More details:

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

1,3-Dimethyl-6-[2-(methylamino)-5-nitrophenyl]-5-(4-methylphenyl)-1H-pyrrolo[3,4-d]pyrimidin-2,4(3H,6H)-dion [German] [ACD/IUPAC Name]
1,3-Dimethyl-6-[2-(methylamino)-5-nitrophenyl]-5-(4-methylphenyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione [ACD/IUPAC Name]
1,3-Diméthyl-6-[2-(méthylamino)-5-nitrophényl]-5-(4-méthylphényl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione [French] [ACD/IUPAC Name]
1H-Pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione, 1,3-dimethyl-6-[2-(methylamino)-5-nitrophenyl]-5-(4-methylphenyl)- [ACD/Index Name]
1,3-dimethyl-6-[2-(methylamino)-5-nitrophenyl]-5-(4-methylphenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
573695-39-3 [RN]

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

EU-0083465 [DBID]
ZINC04151186 [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: 656.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.7±3.0 kJ/mol
    Flash Point: 351.0±34.3 °C
    Index of Refraction: 1.677
    Molar Refractivity: 115.3±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 487.64
    ACD/KOC (pH 5.5): 2922.46
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 487.64
    ACD/KOC (pH 7.4): 2922.46
    Polar Surface Area: 103 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 306.0±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-015  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  1.292
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013984 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.116E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -18.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0637
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8929  (months      )
   Biowin4 (Primary Survey Model) :   2.9573  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7725
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0297
 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):  2.15E-010 Pa (1.61E-012 mm Hg)
  Log Koa (Koawin est  ): 22.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E+004 
       Octanol/air (Koa) model:  1.01E+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 = 203.5160 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 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    :  3.606E+004
      Log Koc:  4.557 

 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 = 2.234 (BCF = 171.3)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.139E+017  hours   (1.308E+016 days)
    Half-Life from Model Lake : 3.424E+018  hours   (1.427E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       2.1e-008        1.26         1000       
   Water     8.73            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.64            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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