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Search term: MF = 'C_{22}H_{21}N_{5}O_{4}'
ChemSpider 2D Image | 8-[(1,3-Benzodioxol-5-ylmethyl)amino]-7-benzyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C22H21N5O4

8-[(1,3-Benzodioxol-5-ylmethyl)amino]-7-benzyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC22H21N5O4
  • Average mass419.433 Da
  • Monoisotopic mass419.159363 Da
  • ChemSpider ID571562

More details:

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

1H-Purine-2,6-dione, 8-[(1,3-benzodioxol-5-ylmethyl)amino]-3,7-dihydro-1,3-dimethyl-7-(phenylmethyl)- [ACD/Index Name]
8-[(1,3-Benzodioxol-5-ylmethyl)amino]-7-benzyl-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[(1,3-Benzodioxol-5-ylmethyl)amino]-7-benzyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(1,3-Benzodioxol-5-ylméthyl)amino]-7-benzyl-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
300587-98-8 [RN]
8-(1,3-benzodioxol-5-ylmethylamino)-7-benzyl-1,3-dimethylpurine-2,6-dione
8-(benzo[d][1,3]dioxol-5-ylmethylamino)-7-benzyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
8-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-7-benzyl-1,3-dimethylpurine-2,6-dione
8-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-7-benzyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
8-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-7-benzyl-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

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

MLS000079175 [DBID]
SMR000038294 [DBID]
ZINC02250307 [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: 660.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.2±3.0 kJ/mol
    Flash Point: 353.3±34.3 °C
    Index of Refraction: 1.705
    Molar Refractivity: 113.3±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 173.20
    ACD/KOC (pH 5.5): 1392.92
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 173.26
    ACD/KOC (pH 7.4): 1393.35
    Polar Surface Area: 89 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 58.5±7.0 dyne/cm
    Molar Volume: 291.5±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.14E-016  (Modified Grain method)
    Subcooled liquid VP: 8.04E-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):  19.16
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4596 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Ethers
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.345E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -14.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2525
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1420  (months      )
   Biowin4 (Primary Survey Model) :   3.1196  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6165
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6963
 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):  1.07E-010 Pa (8.04E-013 mm Hg)
  Log Koa (Koawin est  ): 17.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E+004 
       Octanol/air (Koa) model:  4.91E+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 = 326.3560 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.597 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   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    :  42.64
      Log Koc:  1.630 

 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 = 1.178 (BCF = 15.06)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.558E+013  hours   (1.483E+012 days)
    Half-Life from Model Lake : 3.882E+014  hours   (1.617E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.000468        0.617        1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.119           1.3e+004     0          
     Persistence Time: 2.28e+003 hr

    Click to predict properties on the Chemicalize site


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