ChemSpider 2D Image | 6-(2-Amino-4,5-dimethylphenyl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione | C16H18N4O2

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

  • Molecular FormulaC16H18N4O2
  • Average mass298.340 Da
  • Monoisotopic mass298.142975 Da
  • ChemSpider ID575196

More details:

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

1H-Pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione, 6-(2-amino-4,5-dimethylphenyl)-1,3-dimethyl- [ACD/Index Name]
6-(2-Amino-4,5-dimethylphenyl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidin-2,4(3H,6H)-dion [German] [ACD/IUPAC Name]
6-(2-Amino-4,5-dimethylphenyl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione [ACD/IUPAC Name]
6-(2-Amino-4,5-diméthylphényl)-1,3-diméthyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione [French] [ACD/IUPAC Name]
6-(2-Amino-4,5-dimethyl-phenyl)-1,3-dimethyl-1,6-dihydro-pyrrolo[3,4-d]pyrimidine-2,4-dione
6-(2-amino-4,5-dimethylphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
797799-34-9 [RN]

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

EU-0048305 [DBID]
MLS000078710 [DBID]
SMR000041932 [DBID]
ZINC00206349 [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: 503.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 258.4±32.9 °C
    Index of Refraction: 1.664
    Molar Refractivity: 83.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.91
    ACD/LogD (pH 5.5): 1.89
    ACD/BCF (pH 5.5): 16.23
    ACD/KOC (pH 5.5): 255.73
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 16.24
    ACD/KOC (pH 7.4): 255.96
    Polar Surface Area: 72 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 50.2±7.0 dyne/cm
    Molar Volume: 224.9±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-011  (Modified Grain method)
    Subcooled liquid VP: 4.73E-009 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):  488.8
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.612 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.34E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.610E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -15.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4811
   Biowin2 (Non-Linear Model)     :   0.1213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2552  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1719  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2165
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7261
 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):  6.31E-007 Pa (4.73E-009 mm Hg)
  Log Koa (Koawin est  ): 17.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.76 
       Octanol/air (Koa) model:  4.23E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.3872 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  904.6
      Log Koc:  2.956 

 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 = 0.571 (BCF = 3.724)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  6.34E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.595E+014  hours   (6.646E+012 days)
    Half-Life from Model Lake :  1.74E+015  hours   (7.25E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       1.95e-008       1.27         1000       
   Water     29.9            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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