ChemSpider 2D Image | 5-{[3-Methyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]hydrazono}-2,4,6(1H,3H,5H)-pyrimidinetrione | C15H18N8O5

5-{[3-Methyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]hydrazono}-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC15H18N8O5
  • Average mass390.354 Da
  • Monoisotopic mass390.140015 Da
  • ChemSpider ID4624478

More details:






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

2,4,5,6(1H,3H)-Pyrimidinetetrone, 5-[2-[2,3,6,7-tetrahydro-3-methyl-7-(3-methylbutyl)-2,6-dioxo-1H-purin-8-yl]hydrazone] [ACD/Index Name]
5-{[3-Methyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]hydrazono}-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-{[3-Méthyl-7-(3-méthylbutyl)-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-8-yl]hydrazono}-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-{[3-Methyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]hydrazono}-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
2,4,5,6(1H,3H)-PYRIMIDINETETRONE 5-[(7-ISOPENTYL-3-METHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YL)HYDRAZONE]
476481-33-1 [RN]
5-[[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]hydrazinylidene]-1,3-diazinane-2,4,6-trione
5-{2-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]hydrazinylidene}pyrimidine-2,4,6(1H,3H,5H)-trione
8-[(2Z)-2-(2,6-dihydroxy-4-oxopyrimidin-5(4H)-ylidene)hydrazinyl]-6-hydroxy-3-methyl-7-(3-methylbutyl)-3,7-dihydro-2H-purin-2-one
c15h18n8o5
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.789
Molar Refractivity: 94.0±0.5 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.39
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.38
ACD/LogD (pH 7.4): -2.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 167 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 78.8±7.0 dyne/cm
Molar Volume: 222.1±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) =  -0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  927.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-023  (Modified Grain method)
    Subcooled liquid VP: 9.34E-020 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):  4099
       log Kow used: -0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1134.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.50E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.281E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.08  (KowWin est)
  Log Kaw used:  -25.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5617
   Biowin2 (Non-Linear Model)     :   0.0735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3365  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2845  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3998
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4835
 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):  1.25E-017 Pa (9.34E-020 mm Hg)
  Log Koa (Koawin est  ): 25.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E+011 
       Octanol/air (Koa) model:  5.26E+012 
   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 =  44.8402 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.862 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    :  12.61
      Log Koc:  1.101 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.5E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.218E+024  hours   (5.074E+022 days)
    Half-Life from Model Lake : 1.328E+025  hours   (5.535E+023 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       4.01e-007       5.72         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr




                    

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