ChemSpider 2D Image | Methyl [8-(3,5-dimethyl-1H-pyrazol-1-yl)-7-isopropyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl]acetate | C17H22N6O4

Methyl [8-(3,5-dimethyl-1H-pyrazol-1-yl)-7-isopropyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl]acetate

  • Molecular FormulaC17H22N6O4
  • Average mass374.394 Da
  • Monoisotopic mass374.170258 Da
  • ChemSpider ID20768970

More details:






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

[8-(3,5-Diméthyl-1H-pyrazol-1-yl)-7-isopropyl-3-méthyl-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-1-yl]acétate de méthyle [French] [ACD/IUPAC Name]
1H-Purine-1-acetic acid, 8-(3,5-dimethyl-1H-pyrazol-1-yl)-2,3,6,7-tetrahydro-3-methyl-7-(1-methylethyl)-2,6-dioxo-, methyl ester [ACD/Index Name]
Methyl [8-(3,5-dimethyl-1H-pyrazol-1-yl)-7-isopropyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl]acetate [ACD/IUPAC Name]
Methyl-[8-(3,5-dimethyl-1H-pyrazol-1-yl)-7-isopropyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl]acetat [German] [ACD/IUPAC Name]
1013968-71-2 [RN]
c17h22n6o4
methyl [8-(3,5-dimethyl-1H-pyrazol-1-yl)-3-methyl-2,6-dioxo-7-(propan-2-yl)-2,3,6,7-tetrahydro-1H-purin-1-yl]acetate
methyl 2-(8-(3,5-dimethyl-1H-pyrazol-1-yl)-7-isopropyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetate
methyl 2-[8-(3,5-dimethylpyrazol-1-yl)-3-methyl-2,6-dioxo-7-propan-2-ylpurin-1-yl]acetate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 579.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.3±32.9 °C
Index of Refraction: 1.657
Molar Refractivity: 98.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 68.30
ACD/KOC (pH 5.5): 715.63
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 68.30
ACD/KOC (pH 7.4): 715.64
Polar Surface Area: 103 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 266.4±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-013  (Modified Grain method)
    Subcooled liquid VP: 4.85E-011 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):  264.5
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  207.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.09E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.272E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -15.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8528
   Biowin2 (Non-Linear Model)     :   0.9491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3623  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0336
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2892
 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):  6.47E-009 Pa (4.85E-011 mm Hg)
  Log Koa (Koawin est  ): 16.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  464 
       Octanol/air (Koa) model:  1.78E+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 = 205.5089 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 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    :  10
      Log Koc:  1.000 

 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 = 0.401 (BCF = 2.518)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.246E+014  hours   (5.193E+012 days)
    Half-Life from Model Lake :  1.36E+015  hours   (5.665E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       3.51e-006       1.25         1000       
   Water     34.2            900          1000       
   Soil      65.7            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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