ChemSpider 2D Image | MFCD02086971 | C23H26N6O2

MFCD02086971

  • Molecular FormulaC23H26N6O2
  • Average mass418.491 Da
  • Monoisotopic mass418.211731 Da
  • ChemSpider ID577628

More details:

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

1,3-Dimethyl-8-(4-methyl-1-piperazinyl)-7-(1-naphthylmethyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-Dimethyl-8-(4-methyl-1-piperazinyl)-7-(1-naphthylmethyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3-Diméthyl-8-(4-méthyl-1-pipérazinyl)-7-(1-naphtylméthyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(4-methyl-1-piperazinyl)-7-(1-naphthalenylmethyl)- [ACD/Index Name]
309938-17-8 [RN]
MFCD02086971
1,3-DI-ME-8(4-ME-1-PIPERAZINYL)7-(1-NAPHTHYL-ME)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
1,3-Dimethyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)-1H-purine-2,6(3H,7H)-dione
1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)-3,7-dihydro-1H-purine-2,6-dione
1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05914476 [DBID]
MLS000037215 [DBID]
SMR000037506 [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: 648.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.6±3.0 kJ/mol
    Flash Point: 345.8±34.3 °C
    Index of Refraction: 1.698
    Molar Refractivity: 119.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 3.36
    ACD/KOC (pH 5.5): 28.01
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 96.65
    ACD/KOC (pH 7.4): 805.70
    Polar Surface Area: 65 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 55.4±7.0 dyne/cm
    Molar Volume: 310.6±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-016  (Modified Grain method)
    Subcooled liquid VP: 5.87E-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):  3.16
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2348 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 :   1.30E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.654E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -16.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1378
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7647  (months      )
   Biowin4 (Primary Survey Model) :   2.6679  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6206
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7077
 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):  7.83E-011 Pa (5.87E-013 mm Hg)
  Log Koa (Koawin est  ): 19.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E+004 
       Octanol/air (Koa) model:  1.06E+007 
   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 = 202.7229 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 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    :  6921
      Log Koc:  3.840 

 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 = 1.889 (BCF = 77.43)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.213E+014  hours   (3.839E+013 days)
    Half-Life from Model Lake : 1.005E+016  hours   (4.188E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       2.13e-005       1.27         1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.574           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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