ChemSpider 2D Image | MFCD03933722 | C16H18N6O4

MFCD03933722

  • Molecular FormulaC16H18N6O4
  • Average mass358.352 Da
  • Monoisotopic mass358.138947 Da
  • ChemSpider ID7960033

  • Double-bond stereo - Double-bond stereo

More details:

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

478253-20-2 [RN]
7-(2-Hydroxyethyl)-8-[(2E)-2-(4-methoxybenzyliden)hydrazino]-3-methyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(2-Hydroxyethyl)-8-[(2E)-2-(4-methoxybenzylidene)hydrazino]-3-methyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(2-Hydroxyéthyl)-8-[(2E)-2-(4-méthoxybenzylidène)hydrazino]-3-méthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
Benzaldehyde, 4-methoxy-, 1-[2-[2,3,6,7-tetrahydro-7-(2-hydroxyethyl)-3-methyl-2,6-dioxo-1H-purin-8-yl]hydrazone] [ACD/Index Name]
MFCD03933722
4-METHOXYBENZALDEHYDE [7-(2-HYDROXYETHYL)-3-METHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YL]HYDRAZONE
6-hydroxy-7-(2-hydroxyethyl)-8-[(2E)-2-(4-methoxybenzylidene)hydrazinyl]-3-methyl-3,7-dihydro-2H-purin-2-one
7-(2-Hydroxyethyl)-8-(2-(4-methoxybenzylidene)hydrazinyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
7-(2-hydroxyethyl)-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione

    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: 1.690
    Molar Refractivity: 92.3±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 1.01
    ACD/LogD (pH 5.5): 1.22
    ACD/BCF (pH 5.5): 4.97
    ACD/KOC (pH 5.5): 109.74
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 4.95
    ACD/KOC (pH 7.4): 109.26
    Polar Surface Area: 121 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 61.3±7.0 dyne/cm
    Molar Volume: 241.6±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.2E-020  (Modified Grain method)
    Subcooled liquid VP: 1.23E-016 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):  162
       log Kow used: 0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1744.5 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 :   3.57E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.678E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -18.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8676
   Biowin2 (Non-Linear Model)     :   0.7835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5091  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5373  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1252
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6911
 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):  1.64E-014 Pa (1.23E-016 mm Hg)
  Log Koa (Koawin est  ): 19.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E+008 
       Octanol/air (Koa) model:  3.06E+006 
   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 =  71.5143 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.795 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    :  13.9
      Log Koc:  1.143 

 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: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.105E+017  hours   (1.294E+016 days)
    Half-Life from Model Lake : 3.387E+018  hours   (1.411E+017 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       0.000829        3.59         1000       
   Water     45.3            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 987 hr

    Click to predict properties on the Chemicalize site


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