ChemSpider 2D Image | 8-[(Dibenzylamino)methyl]-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione | C27H33N5O2

8-[(Dibenzylamino)methyl]-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC27H33N5O2
  • Average mass459.583 Da
  • Monoisotopic mass459.263428 Da
  • ChemSpider ID2709481

More details:

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

1H-Purine-2,6-dione, 8-[[bis(phenylmethyl)amino]methyl]-3,7-dihydro-1,3-dimethyl-7-(3-methylbutyl)- [ACD/Index Name]
8-[(Dibenzylamino)methyl]-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[(Dibenzylamino)methyl]-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(Dibenzylamino)méthyl]-1,3-diméthyl-7-(3-méthylbutyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-(3-methylbutyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
851941-96-3 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 614.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.2±3.0 kJ/mol
    Flash Point: 325.5±34.3 °C
    Index of Refraction: 1.615
    Molar Refractivity: 136.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 336.89
    ACD/KOC (pH 5.5): 1647.29
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 973.65
    ACD/KOC (pH 7.4): 4760.84
    Polar Surface Area: 62 Å2
    Polarizability: 54.2±0.5 10-24cm3
    Surface Tension: 45.1±7.0 dyne/cm
    Molar Volume: 391.7±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-016  (Modified Grain method)
    Subcooled liquid VP: 4.29E-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):  0.0916
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.496E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -13.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5797
   Biowin2 (Non-Linear Model)     :   0.1051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9727  (months      )
   Biowin4 (Primary Survey Model) :   2.9064  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7751
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2109
 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):  5.72E-011 Pa (4.29E-013 mm Hg)
  Log Koa (Koawin est  ): 18.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.24E+004 
       Octanol/air (Koa) model:  1.1E+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 = 145.1466 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.756E+004
      Log Koc:  4.830 

 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 = 3.042 (BCF = 1102)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.17E+012  hours   (1.321E+011 days)
    Half-Life from Model Lake : 3.458E+013  hours   (1.441E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.00622         1.77         1000       
   Water     7.17            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  16.1            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

    Click to predict properties on the Chemicalize site


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