ChemSpider 2D Image | 1,3-Dimethyl-7-(1-naphthylmethyl)-8-(1-piperidinylmethyl)-3,7-dihydro-1H-purine-2,6-dione | C24H27N5O2

1,3-Dimethyl-7-(1-naphthylmethyl)-8-(1-piperidinylmethyl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC24H27N5O2
  • Average mass417.504 Da
  • Monoisotopic mass417.216461 Da
  • ChemSpider ID931240

More details:

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

1,3-Dimethyl-7-(1-naphthylmethyl)-8-(1-piperidinylmethyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-Dimethyl-7-(1-naphthylmethyl)-8-(1-piperidinylmethyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3-Diméthyl-7-(1-naphtylméthyl)-8-(1-pipéridinylméthyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(1-naphthalenylmethyl)-8-(1-piperidinylmethyl)- [ACD/Index Name]
1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(piperidin-1-ylmethyl)-1H-purine-2,6(3H,7H)-dione
1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(piperidin-1-ylmethyl)-3,7-dihydro-1H-purine-2,6-dione
1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(piperidin-1-ylmethyl)purine-2,6-dione
1,3-dimethyl-7-[(naphthalen-1-yl)methyl]-8-[(piperidin-1-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
797775-63-4 [RN]

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

BAS 08333551 [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: 621.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 329.9±34.3 °C
    Index of Refraction: 1.687
    Molar Refractivity: 120.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 1.55
    ACD/BCF (pH 5.5): 2.57
    ACD/KOC (pH 5.5): 15.72
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 127.65
    ACD/KOC (pH 7.4): 779.33
    Polar Surface Area: 62 Å2
    Polarizability: 47.8±0.5 10-24cm3
    Surface Tension: 54.2±7.0 dyne/cm
    Molar Volume: 316.8±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-016  (Modified Grain method)
    Subcooled liquid VP: 6.62E-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):  1.359
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5864 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 :   1.59E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.595E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -14.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3435
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0217  (months      )
   Biowin4 (Primary Survey Model) :   2.9574  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5692
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6807
 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):  8.83E-011 Pa (6.62E-013 mm Hg)
  Log Koa (Koawin est  ): 17.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E+004 
       Octanol/air (Koa) model:  2.38E+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 = 193.0153 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.665 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    :  1.368E+004
      Log Koc:  4.136 

 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 = 2.225 (BCF = 167.8)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.524E+012  hours   (3.135E+011 days)
    Half-Life from Model Lake : 8.208E+013  hours   (3.42E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.00209         1.33         1000       
   Water     9.03            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.65            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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