ChemSpider 2D Image | MFCD03417440 | C23H24N6O5

MFCD03417440

  • Molecular FormulaC23H24N6O5
  • Average mass464.474 Da
  • Monoisotopic mass464.180817 Da
  • ChemSpider ID7903769

  • Double-bond stereo - Double-bond stereo

More details:

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

8-[(2E)-2-(3,4-Dimethoxybenzyliden)hydrazino]-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[(2E)-2-(3,4-Dimethoxybenzylidene)hydrazino]-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(2E)-2-(3,4-Diméthoxybenzylidène)hydrazino]-3-méthyl-7-(2-phénoxyéthyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
Benzaldehyde, 3,4-dimethoxy-, 1-[2-[2,3,6,7-tetrahydro-3-methyl-2,6-dioxo-7-(2-phenoxyethyl)-1H-purin-8-yl]hydrazone] [ACD/Index Name]
MFCD03417440
3,4-DIMETHOXYBENZALDEHYDE [3-METHYL-2,6-DIOXO-7-(2-PHENOXYETHYL)-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YL]HYDRAZONE
536718-50-0 [RN]
8-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
8-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]-6-hydroxy-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-2H-purin-2-one
8-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.648
    Molar Refractivity: 123.8±0.5 cm3
    #H bond acceptors: 11
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 149.34
    ACD/KOC (pH 5.5): 1252.80
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 148.60
    ACD/KOC (pH 7.4): 1246.61
    Polar Surface Area: 119 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 52.7±7.0 dyne/cm
    Molar Volume: 340.2±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  772.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  340.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-019  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  8.333
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10545 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.454E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -17.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0502
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0204  (months      )
   Biowin4 (Primary Survey Model) :   3.4138  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0720
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6712
 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):  2.4E-013 Pa (1.8E-015 mm Hg)
  Log Koa (Koawin est  ): 20.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+007 
       Octanol/air (Koa) model:  8.15E+007 
   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 = 117.0682 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.096 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    :  1.343E+004
      Log Koc:  4.128 

 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 = 1.248 (BCF = 17.71)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.047E+016  hours   (2.103E+015 days)
    Half-Life from Model Lake : 5.506E+017  hours   (2.294E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.000208        2.19         1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

    Click to predict properties on the Chemicalize site


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