ChemSpider 2D Image | 8-[(3,5-Dimethyl-1-piperidinyl)methyl]-1,3-dimethyl-7-[(2E)-3-phenyl-2-propen-1-yl]-3,7-dihydro-1H-purine-2,6-dione | C24H31N5O2

8-[(3,5-Dimethyl-1-piperidinyl)methyl]-1,3-dimethyl-7-[(2E)-3-phenyl-2-propen-1-yl]-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC24H31N5O2
  • Average mass421.535 Da
  • Monoisotopic mass421.247772 Da
  • ChemSpider ID4695275

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Purine-2,6-dione, 8-[(3,5-dimethyl-1-piperidinyl)methyl]-3,7-dihydro-1,3-dimethyl-7-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
8-[(3,5-Dimethyl-1-piperidinyl)methyl]-1,3-dimethyl-7-[(2E)-3-phenyl-2-propen-1-yl]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[(3,5-Dimethyl-1-piperidinyl)methyl]-1,3-dimethyl-7-[(2E)-3-phenyl-2-propen-1-yl]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(3,5-Diméthyl-1-pipéridinyl)méthyl]-1,3-diméthyl-7-[(2E)-3-phényl-2-propén-1-yl]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
7-cinnamyl-8-((3,5-dimethylpiperidin-1-yl)methyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-[(2E)-3-phenylprop-2-en-1-yl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-[(2E)-3-phenylprop-2-en-1-yl]-3,7-dihydro-1H-purine-2,6-dione
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
876899-09-1 [RN]

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

BAS 12521205 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 609.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.5±3.0 kJ/mol
    Flash Point: 322.3±34.3 °C
    Index of Refraction: 1.634
    Molar Refractivity: 122.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 0.89
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.46
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 29.63
    ACD/KOC (pH 7.4): 205.89
    Polar Surface Area: 62 Å2
    Polarizability: 48.7±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 343.6±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-015  (Modified Grain method)
    Subcooled liquid VP: 3.59E-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):  0.5546
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57132 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 :   2.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.051E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -13.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4697
   Biowin2 (Non-Linear Model)     :   0.0323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0348  (months      )
   Biowin4 (Primary Survey Model) :   2.9564  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4939
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2256
 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):  4.79E-010 Pa (3.59E-012 mm Hg)
  Log Koa (Koawin est  ): 17.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E+003 
       Octanol/air (Koa) model:  4.76E+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 = 200.9543 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 208.5543 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.639 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.615 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.077E+004
      Log Koc:  4.032 

 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 = 2.553 (BCF = 357.4)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.752E+011  hours   (2.397E+010 days)
    Half-Life from Model Lake : 6.275E+012  hours   (2.614E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.00404         0.97         1000       
   Water     8.9             1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  4.54            1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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