ChemSpider 2D Image | 3-Methyl-8-{(2E)-2-[1-(4-nitrophenyl)ethylidene]hydrazino}-7-nonyl-3,7-dihydro-1H-purine-2,6-dione | C23H31N7O4


  • Molecular FormulaC23H31N7O4
  • Average mass469.537 Da
  • Monoisotopic mass469.243744 Da
  • ChemSpider ID7910748
  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-8-[(2E)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-7-nonyl- [ACD/Index Name]
3-Methyl-8-{(2E)-2-[1-(4-nitrophenyl)ethyliden]hydrazino}-7-nonyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3-Methyl-8-{(2E)-2-[1-(4-nitrophenyl)ethylidene]hydrazino}-7-nonyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3-Méthyl-8-{(2E)-2-[1-(4-nitrophényl)éthylidène]hydrazino}-7-nonyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
300839-16-1 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.640
    Molar Refractivity: 127.8±0.5 cm3
    #H bond acceptors: 11
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 2
    ACD/LogP: 5.59
    ACD/LogD (pH 5.5): 6.10
    ACD/BCF (pH 5.5): 25402.38
    ACD/KOC (pH 5.5): 49497.90
    ACD/LogD (pH 7.4): 6.10
    ACD/BCF (pH 7.4): 25301.92
    ACD/KOC (pH 7.4): 49302.15
    Polar Surface Area: 137 Å2
    Polarizability: 50.7±0.5 10-24cm3
    Surface Tension: 53.6±7.0 dyne/cm
    Molar Volume: 354.6±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) =  6.06
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  774.66  (Adapted Stein & Brown method)
        Melting Pt (deg C):  340.90  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.1E-019  (Modified Grain method)
        Subcooled liquid VP: 1.61E-015 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):  0.003065
           log Kow used: 6.06 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.00083267 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.29E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.265E-017 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.06  (KowWin est)
      Log Kaw used:  -14.590  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.650
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3274
       Biowin2 (Non-Linear Model)     :   0.0131
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2903  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3310  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4429
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1082
     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):  2.15E-013 Pa (1.61E-015 mm Hg)
      Log Koa (Koawin est  ): 20.650
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.4E+007 
           Octanol/air (Koa) model:  1.1E+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 =  49.2050 E-12 cm3/molecule-sec
          Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.609 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    :  4.846E+004
          Log Koc:  4.685 
     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 = 2.464 (BCF = 291.2)
           log Kow used: 6.06 (estimated)
     Volatilization from Water:
        Henry LC:  6.29E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.017E+013  hours   (8.404E+011 days)
        Half-Life from Model Lake :   2.2E+014  hours   (9.168E+012 days)
     Removal In Wastewater Treatment:
        Total removal:              92.39  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    91.62  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       0.0615          5.22         1000       
       Water     3.59            900          1000       
       Soil      39.1            1.8e+003     1000       
       Sediment  57.3            8.1e+003     0          
         Persistence Time: 2.76e+003 hr

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