ChemSpider 2D Image | MFCD03092435 | C18H20N6O5

MFCD03092435

  • Molecular FormulaC18H20N6O5
  • Average mass400.389 Da
  • Monoisotopic mass400.149506 Da
  • ChemSpider ID12271605

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N'-[(E)-(3-ethoxy-2-hydroxyphenyl)methylen]acetohydrazid [German] [ACD/IUPAC Name]
2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N'-[(E)-(3-ethoxy-2-hydroxyphenyl)methylene]acetohydrazide [ACD/IUPAC Name]
2-(1,3-Diméthyl-2,6-dioxo-1,2,3,6-tétrahydro-7H-purin-7-yl)-N'-[(E)-(3-éthoxy-2-hydroxyphényl)méthylène]acétohydrazide [French] [ACD/IUPAC Name]
2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N'-[(E)-(3-ethoxy-2-hydroxyphenyl)methylidene]acetohydrazide
7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, 2-[(1E)-(3-ethoxy-2-hydroxyphenyl)methylene]hydrazide [ACD/Index Name]
MFCD03092435
(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-acetic acid (3-ethoxy-2-hydroxy-benzylidene)-hydrazide
(E)-2-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)-N'-(3-ethoxy-2-hydroxybenzylidene)acetohydrazide
2-[(E)-{2-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-9-ium-7-yl)acetyl]hydrazinylidene}methyl]-6-ethoxyphenolate
374677-43-7 [RN]
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    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: 1.670
    Molar Refractivity: 103.1±0.5 cm3
    #H bond acceptors: 11
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 2.26
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 4.11
    ACD/KOC (pH 5.5): 95.74
    ACD/LogD (pH 7.4): 1.05
    ACD/BCF (pH 7.4): 3.61
    ACD/KOC (pH 7.4): 84.11
    Polar Surface Area: 129 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 59.1±7.0 dyne/cm
    Molar Volume: 276.2±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  721.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.98E-019  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  201.6
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7699.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.59E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.608E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -21.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8046
   Biowin2 (Non-Linear Model)     :   0.6177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3126  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0964
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5595
 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):  2.49E-013 Pa (1.87E-015 mm Hg)
  Log Koa (Koawin est  ): 22.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+007 
       Octanol/air (Koa) model:  1.5E+010 
   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 =  68.8585 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  262
      Log Koc:  2.418 

 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 = 0.363 (BCF = 2.307)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  9.59E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.222E+020  hours   (5.09E+018 days)
    Half-Life from Model Lake : 1.333E+021  hours   (5.553E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.36e-007       3.73         1000       
   Water     35.1            900          1000       
   Soil      64.8            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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