ChemSpider 2D Image | MFCD02983430 | C23H25N5O2

MFCD02983430

  • Molecular FormulaC23H25N5O2
  • Average mass403.477 Da
  • Monoisotopic mass403.200836 Da
  • ChemSpider ID852066

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

1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-[methyl(phenylmethyl)amino]- [ACD/Index Name]
8-[Benzyl(methyl)amino]-1,3-dimethyl-7-(3-methylbenzyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[Benzyl(methyl)amino]-1,3-dimethyl-7-(3-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[Benzyl(méthyl)amino]-1,3-diméthyl-7-(3-méthylbenzyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD02983430
377061-04-6 [RN]
8-(BENZYL(ME)AMINO)-1,3-DIMETHYL-7-(3-ME-BENZYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
8-(benzyl(methyl)amino)-1,3-dimethyl-7-(3-methylbenzyl)-1H-purine-2,6(3H,7H)-dione
8-(benzyl(methyl)amino)-1,3-dimethyl-7-(3-methylbenzyl)-3,7-dihydro-1h-purine-2,6-dione
8-[benzyl(methyl)amino]-1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03041367 [DBID]
EU-0043623 [DBID]
ZINC00629269 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 614.7±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: 1.641
Molar Refractivity: 118.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 766.84
ACD/KOC (pH 5.5): 4040.74
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 766.90
ACD/KOC (pH 7.4): 4041.07
Polar Surface Area: 62 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 327.5±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.19E-015  (Modified Grain method)
    Subcooled liquid VP: 4.78E-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):  0.3743
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040547 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.020E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -12.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5330
   Biowin2 (Non-Linear Model)     :   0.0713
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9999  (months      )
   Biowin4 (Primary Survey Model) :   2.9140  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5678
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5046
 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):  6.37E-010 Pa (4.78E-012 mm Hg)
  Log Koa (Koawin est  ): 17.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.71E+003 
       Octanol/air (Koa) model:  5.33E+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 =  66.6298 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.926 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    :  7933
      Log Koc:  3.899 

 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 = 2.809 (BCF = 643.4)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.875E+011  hours   (1.198E+010 days)
    Half-Life from Model Lake : 3.137E+012  hours   (1.307E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.00611         3.85         1000       
   Water     7.8             1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  8.85            1.3e+004     0          
     Persistence Time: 2.99e+003 hr




                    

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