ChemSpider 2D Image | Methyl 4-(4,6-dimethyl-9-oxo-4,9-dihydro-1H-imidazo[1,2-a]purin-7-yl)-3-hydroperoxy-2-[(methoxycarbonyl)amino]butanoate | C16H20N6O7

Methyl 4-(4,6-dimethyl-9-oxo-4,9-dihydro-1H-imidazo[1,2-a]purin-7-yl)-3-hydroperoxy-2-[(methoxycarbonyl)amino]butanoate

  • Molecular FormulaC16H20N6O7
  • Average mass408.366 Da
  • Monoisotopic mass408.139343 Da
  • ChemSpider ID167683

More details:

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

1H-Imidazo[1,2-a]purine-7-butanoic acid, 4,9-dihydro-β-hydroperoxy-α-[(methoxycarbonyl)amino]-4,6-dimethyl-9-oxo-, methyl ester [ACD/Index Name]
36238-44-5 [RN]
4-(4,6-Diméthyl-9-oxo-4,9-dihydro-1H-imidazo[1,2-a]purin-7-yl)-3-hydroperoxy-2-[(méthoxycarbonyl)amino]butanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-(4,6-dimethyl-9-oxo-4,9-dihydro-1H-imidazo[1,2-a]purin-7-yl)-3-hydroperoxy-2-[(methoxycarbonyl)amino]butanoate [ACD/IUPAC Name]
Methyl-4-(4,6-dimethyl-9-oxo-4,9-dihydro-1H-imidazo[1,2-a]purin-7-yl)-3-hydroperoxy-2-[(methoxycarbonyl)amino]butanoat [German] [ACD/IUPAC Name]
1H-Imidazo(1,2-a)purine-7-butanoic acid, 4,9-dihydro-β-hydroperoxy-α-((methoxycarbonyl)amino)-4,6-dimethyl-9-oxo-, methyl ester
4097-27-2 [RN]
Methyl 4,9-dihydro-b-hydroperoxy-a-[(methoxycarbonyl)amino]-4,6-dimethyl-9-oxo-1H-imidazo[1,2-a]purine-7-butanoate, 9CI
METHYL 4-{4,6-DIMETHYL-9-OXO-1H,4H,9H-IMIDAZO[1,2-A]PURIN-7-YL}-3-HYDROPEROXY-2-[(METHOXYCARBONYL)AMINO]BUTANOATE
methyl 4-{4,6-dimethyl-9-oxo-1H-imidazo[1,2-a]purin-7-yl}-3-hydroperoxy-2-[(methoxycarbonyl)amino]butanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.690
Molar Refractivity: 95.6±0.5 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.36
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.10
ACD/KOC (pH 5.5): 37.30
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.10
ACD/KOC (pH 7.4): 37.32
Polar Surface Area: 161 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 63.2±7.0 dyne/cm
Molar Volume: 250.0±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) =  0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.34E-015  (Modified Grain method)
    Subcooled liquid VP: 5.93E-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):  9.058
       log Kow used: 0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.541E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -20.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7109
   Biowin2 (Non-Linear Model)     :   0.7738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9857  (months      )
   Biowin4 (Primary Survey Model) :   3.2561  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3935
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2263
 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):  7.91E-010 Pa (5.93E-012 mm Hg)
  Log Koa (Koawin est  ): 20.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E+003 
       Octanol/air (Koa) model:  1.5E+008 
   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 = 108.3683 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.184 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    :  30.83
      Log Koc:  1.489 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.629E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.315  days   
  Kb Half-Life at pH 7:       4.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.512E+019  hours   (1.047E+018 days)
    Half-Life from Model Lake :  2.74E+020  hours   (1.142E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.62e-010       2.37         1000       
   Water     48.7            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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