ChemSpider 2D Image | MFCD01878225 | C17H20N6O4

MFCD01878225

  • Molecular FormulaC17H20N6O4
  • Average mass372.379 Da
  • Monoisotopic mass372.154602 Da
  • ChemSpider ID7867783

  • Double-bond stereo - Double-bond stereo

More details:

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

8-[(2E)-2-(4-Methoxybenzyliden)hydrazino]-7-(2-methoxyethyl)-3-methyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[(2E)-2-(4-Methoxybenzylidene)hydrazino]-7-(2-methoxyethyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(2E)-2-(4-Méthoxybenzylidène)hydrazino]-7-(2-méthoxyéthyl)-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-methoxyethyl)-3-methyl-2,6-dioxo-1H-purin-8-yl]hydrazone] [ACD/Index Name]
MFCD01878225
333769-42-9 [RN]
4-methoxybenzaldehyde [7-(2-methoxyethyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]hydrazone
7-(2-methoxyethyl)-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
8-(N'-(4-MEO-BENZYLIDENE)-HYDRAZINO)-7-(2-MEO-ET)-3-ME-3,7-2H-PURINE-2,6-DIONE
8-[(2E)-2-(4-methoxybenzylidene)hydrazinyl]-7-(2-methoxyethyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione

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

BAS 00964959 [DBID]

    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: 1.652
    Molar Refractivity: 97.3±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 14.51
    ACD/KOC (pH 5.5): 236.10
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 14.44
    ACD/KOC (pH 7.4): 234.99
    Polar Surface Area: 110 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 53.9±7.0 dyne/cm
    Molar Volume: 266.0±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-016  (Modified Grain method)
    Subcooled liquid VP: 7.03E-013 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):  687
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  169.47 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 :   1.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.928E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -16.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3548
   Biowin2 (Non-Linear Model)     :   0.0305
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3095  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0758
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2215
 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):  9.37E-011 Pa (7.03E-013 mm Hg)
  Log Koa (Koawin est  ): 17.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.2E+004 
       Octanol/air (Koa) model:  4.81E+004 
   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 =  77.3110 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.660 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    :  46.13
      Log Koc:  1.664 

 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: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.911E+014  hours   (4.129E+013 days)
    Half-Life from Model Lake : 1.081E+016  hours   (4.505E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       4.12e-005       3.32         1000       
   Water     41.1            900          1000       
   Soil      58.8            1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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