ChemSpider 2D Image | MFCD04023541 | C22H23N5O2

MFCD04023541

  • Molecular FormulaC22H23N5O2
  • Average mass389.450 Da
  • Monoisotopic mass389.185181 Da
  • ChemSpider ID576590

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- [ACD/Index Name]
8-((DIBENZYLAMINO)METHYL)-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
8-[(Dibenzylamino)methyl]-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[(Dibenzylamino)methyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(Dibenzylamino)méthyl]-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD04023541
578001-39-5 [RN]
8-[(dibenzylamino)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8-[(Dibenzylamino)-methyl]-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
8-[(dibenzylamino)methyl]-1,3-dimethyl-7H-purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000081398 [DBID]
SMR000043613 [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: 607.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.1±34.3 °C
    Index of Refraction: 1.652
    Molar Refractivity: 110.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 30.72
    ACD/KOC (pH 5.5): 289.84
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 75.00
    ACD/KOC (pH 7.4): 707.57
    Polar Surface Area: 73 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 62.2±3.0 dyne/cm
    Molar Volume: 300.9±3.0 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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.04E-016  (Modified Grain method)
    Subcooled liquid VP: 8.76E-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):  30.4
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4406 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 :   5.98E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.524E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -15.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6131
   Biowin2 (Non-Linear Model)     :   0.2412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1277  (months      )
   Biowin4 (Primary Survey Model) :   3.0076  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6154
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9379
 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):  1.17E-010 Pa (8.76E-013 mm Hg)
  Log Koa (Koawin est  ): 18.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E+004 
       Octanol/air (Koa) model:  2.64E+005 
   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 = 139.8639 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.918 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    :  3939
      Log Koc:  3.595 

 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 = 1.165 (BCF = 14.62)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.932E+014  hours   (8.051E+012 days)
    Half-Life from Model Lake : 2.108E+015  hours   (8.783E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       7.81e-005       1.84         1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

    Click to predict properties on the Chemicalize site


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