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ChemSpider 2D Image | MFCD04009129 | C21H25N5O3

MFCD04009129

  • Molecular FormulaC21H25N5O3
  • Average mass395.455 Da
  • Monoisotopic mass395.195740 Da
  • ChemSpider ID928871

More details:

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

1,3-Dimethyl-7-(2-oxo-2-phenylethyl)-8-(1-piperidinylmethyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-Dimethyl-7-(2-oxo-2-phenylethyl)-8-(1-piperidinylmethyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3-Diméthyl-7-(2-oxo-2-phényléthyl)-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-(2-oxo-2-phenylethyl)-8-(1-piperidinylmethyl)- [ACD/Index Name]
MFCD04009129
1,3-Dimethyl-7-(2-oxo-2-phenylethyl)-8-(piperidin-1-ylmethyl)-3,7-dihydro-1H-purine-2,6-dione
1,3-dimethyl-7-phenacyl-8-(piperidin-1-ylmethyl)purine-2,6-dione
797028-17-2 [RN]

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

BAS 07401483 [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: 613.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.1±3.0 kJ/mol
    Flash Point: 325.0±34.3 °C
    Index of Refraction: 1.672
    Molar Refractivity: 110.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.94
    ACD/LogD (pH 5.5): 0.51
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.13
    ACD/LogD (pH 7.4): 2.17
    ACD/BCF (pH 7.4): 20.77
    ACD/KOC (pH 7.4): 231.67
    Polar Surface Area: 79 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 55.7±7.0 dyne/cm
    Molar Volume: 294.4±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.85E-015  (Modified Grain method)
    Subcooled liquid VP: 6.2E-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):  103.5
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  313.79 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 :   2.69E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.952E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -15.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4889
   Biowin2 (Non-Linear Model)     :   0.0298
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0700  (months      )
   Biowin4 (Primary Survey Model) :   2.9718  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2972
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6302
 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):  8.27E-010 Pa (6.2E-012 mm Hg)
  Log Koa (Koawin est  ): 17.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63E+003 
       Octanol/air (Koa) model:  1.29E+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 = 140.8866 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.911 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    :  208
      Log Koc:  2.318 

 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 = -0.188 (BCF = 0.6485)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.328E+014  hours   (1.803E+013 days)
    Half-Life from Model Lake : 4.722E+015  hours   (1.967E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       6.22e-006       1.82         1000       
   Water     28.6            1.44e+003    1000       
   Soil      71.3            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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