ChemSpider 2D Image | 8-[(2E)-2-(3-Hydroxybenzylidene)hydrazino]-7-(2-hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C16H18N6O4

8-[(2E)-2-(3-Hydroxybenzylidene)hydrazino]-7-(2-hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC16H18N6O4
  • Average mass358.352 Da
  • Monoisotopic mass358.138947 Da
  • ChemSpider ID7874865

  • Double-bond stereo - Double-bond stereo

More details:

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

8-[(2E)-2-(3-Hydroxybenzyliden)hydrazino]-7-(2-hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[(2E)-2-(3-Hydroxybenzylidene)hydrazino]-7-(2-hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(2E)-2-(3-Hydroxybenzylidène)hydrazino]-7-(2-hydroxyéthyl)-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
Benzaldehyde, 3-hydroxy-, 1-[2-[2,3,6,7-tetrahydro-7-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl]hydrazone] [ACD/Index Name]
375354-65-7 [RN]
7-(2-hydroxyethyl)-8-[(2E)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
8-[(2E)-2-(3-hydroxybenzylidene)hydrazinyl]-7-(2-hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
8-[N'-(3-Hydroxy-benzylidene)-hydrazino]-7-(2-hydroxy-ethyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
8-{[(1E)-2-(3-hydroxyphenyl)-1-azavinyl]amino}-7-(2-hydroxyethyl)-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione

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

A2520/0107118 [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: 658.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.9±3.0 kJ/mol
    Flash Point: 352.3±34.3 °C
    Index of Refraction: 1.705
    Molar Refractivity: 92.7±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 1.20
    ACD/LogD (pH 5.5): 1.29
    ACD/BCF (pH 5.5): 5.61
    ACD/KOC (pH 5.5): 119.55
    ACD/LogD (pH 7.4): 1.28
    ACD/BCF (pH 7.4): 5.53
    ACD/KOC (pH 7.4): 117.82
    Polar Surface Area: 123 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 65.0±7.0 dyne/cm
    Molar Volume: 238.5±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) =  -0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-018  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  1226
       log Kow used: -0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33894 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 :   1.38E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.335E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.09  (KowWin est)
  Log Kaw used:  -21.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8515
   Biowin2 (Non-Linear Model)     :   0.4866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6236  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4999  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0058
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5938
 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):  3.52E-013 Pa (2.64E-015 mm Hg)
  Log Koa (Koawin est  ): 21.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E+006 
       Octanol/air (Koa) model:  3.54E+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 = 124.5728 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.030 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    :  40.11
      Log Koc:  1.603 

 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: -0.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.031E+019  hours   (3.346E+018 days)
    Half-Life from Model Lake : 8.762E+020  hours   (3.651E+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       1.34e-007       2.06         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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