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Search term: MF = 'C_{18}H_{28}N_{6}O_{4}'
ChemSpider 2D Image | Methyl [4-(3-methyl-2,6-dioxo-7-pentyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-piperazinyl]acetate | C18H28N6O4

Methyl [4-(3-methyl-2,6-dioxo-7-pentyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-piperazinyl]acetate

  • Molecular FormulaC18H28N6O4
  • Average mass392.453 Da
  • Monoisotopic mass392.217194 Da
  • ChemSpider ID18435603

More details:

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

[4-(3-Méthyl-2,6-dioxo-7-pentyl-2,3,6,7-tétrahydro-1H-purin-8-yl)-1-pipérazinyl]acétate de méthyle [French] [ACD/IUPAC Name]
1-Piperazineacetic acid, 4-(2,3,6,7-tetrahydro-3-methyl-2,6-dioxo-7-pentyl-1H-purin-8-yl)-, methyl ester [ACD/Index Name]
Methyl [4-(3-methyl-2,6-dioxo-7-pentyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-piperazinyl]acetate [ACD/IUPAC Name]
Methyl-[4-(3-methyl-2,6-dioxo-7-pentyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-piperazinyl]acetat [German] [ACD/IUPAC Name]
methyl 2-(4-(3-methyl-2,6-dioxo-7-pentyl-2,3,6,7-tetrahydro-1H-purin-8-yl)piperazin-1-yl)acetate

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.644
Molar Refractivity: 103.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 12.94
ACD/KOC (pH 5.5): 208.87
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.82
ACD/KOC (pH 7.4): 239.27
Polar Surface Area: 100 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 54.5±7.0 dyne/cm
Molar Volume: 285.0±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.11E-016  (Modified Grain method)
    Subcooled liquid VP: 8.81E-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):  104.5
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2172.1 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 :   1.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.502E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -15.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4328
   Biowin2 (Non-Linear Model)     :   0.2522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2608  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2035  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0459
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0483
 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):  1.17E-010 Pa (8.81E-013 mm Hg)
  Log Koa (Koawin est  ): 17.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E+004 
       Octanol/air (Koa) model:  3.18E+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 = 154.4951 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.831 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    :  72.41
      Log Koc:  1.860 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.079E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.197  days   
  Kb Half-Life at pH 7:     131.972  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.665 (BCF = 4.619)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.045E+014  hours   (4.354E+012 days)
    Half-Life from Model Lake :  1.14E+015  hours   (4.75E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.000253        1.66         1000       
   Water     27.5            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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