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ChemSpider 2D Image | Ethyl {8-[(4-benzyl-1-piperidinyl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}acetate | C24H31N5O4

Ethyl {8-[(4-benzyl-1-piperidinyl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}acetate

  • Molecular FormulaC24H31N5O4
  • Average mass453.534 Da
  • Monoisotopic mass453.237610 Da
  • ChemSpider ID2262174

More details:

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

{8-[(4-Benzyl-1-pipéridinyl)méthyl]-1,3-diméthyl-2,6-dioxo-1,2,3,6-tétrahydro-7H-purin-7-yl}acétate d'éthyle [French] [ACD/IUPAC Name]
7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-8-[[4-(phenylmethyl)-1-piperidinyl]methyl]-, ethyl ester [ACD/Index Name]
Ethyl {8-[(4-benzyl-1-piperidinyl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}acetate [ACD/IUPAC Name]
Ethyl-{8-[(4-benzyl-1-piperidinyl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}acetat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 627.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 333.4±34.3 °C
Index of Refraction: 1.639
Molar Refractivity: 125.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 1.37
ACD/KOC (pH 5.5): 11.11
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 62.02
ACD/KOC (pH 7.4): 504.76
Polar Surface Area: 88 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 51.3±7.0 dyne/cm
Molar Volume: 348.1±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.28E-016  (Modified Grain method)
    Subcooled liquid VP: 7.33E-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):  3.37
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4556 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.289E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -15.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6833
   Biowin2 (Non-Linear Model)     :   0.6902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0295  (months      )
   Biowin4 (Primary Survey Model) :   3.0707  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2571
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0824
 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):  9.77E-011 Pa (7.33E-013 mm Hg)
  Log Koa (Koawin est  ): 18.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E+004 
       Octanol/air (Koa) model:  1.03E+006 
   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 = 148.5508 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 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    :  1884
      Log Koc:  3.275 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.665 (BCF = 46.26)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.823E+014  hours   (7.596E+012 days)
    Half-Life from Model Lake : 1.989E+015  hours   (8.286E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       9.13e-005       1.73         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.308           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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