ChemSpider 2D Image | 3-Methyl-8-nitro-7-pentyl-3,7-dihydro-1H-purine-2,6-dione | C11H15N5O4

3-Methyl-8-nitro-7-pentyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC11H15N5O4
  • Average mass281.268 Da
  • Monoisotopic mass281.112396 Da
  • ChemSpider ID3074689

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-8-nitro-7-pentyl- [ACD/Index Name]
3-Methyl-8-nitro-7-pentyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3-Methyl-8-nitro-7-pentyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3-Méthyl-8-nitro-7-pentyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
203451-40-5 [RN]
3-methyl-8-nitro-7-pentyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
3-Methyl-8-nitro-7-pentyl-3,7-dihydro-purine-2,6-dione
3-methyl-8-nitro-7-pentylpurine-2,6-dione
MFCD00616604

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

ZINC01839630 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.685
    Molar Refractivity: 69.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.35
    ACD/LogD (pH 5.5): 0.96
    ACD/BCF (pH 5.5): 3.18
    ACD/KOC (pH 5.5): 79.66
    ACD/LogD (pH 7.4): 0.95
    ACD/BCF (pH 7.4): 3.08
    ACD/KOC (pH 7.4): 77.01
    Polar Surface Area: 113 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 66.2±7.0 dyne/cm
    Molar Volume: 181.9±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-013  (Modified Grain method)
    Subcooled liquid VP: 1.75E-010 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):  215
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  145.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.004E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -11.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4170
   Biowin2 (Non-Linear Model)     :   0.1611
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7063  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6026  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1138
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2491
 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):  2.33E-008 Pa (1.75E-010 mm Hg)
  Log Koa (Koawin est  ): 12.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  129 
       Octanol/air (Koa) model:  1.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8486 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.995 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    :  10.91
      Log Koc:  1.038 

 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 = 0.630 (BCF = 4.266)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.91E+009  hours   (2.046E+008 days)
    Half-Life from Model Lake : 5.356E+010  hours   (2.232E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.0171          5.99         1000       
   Water     28.7            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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