ChemSpider 2D Image | 8-[(2E)-2-(3,4-Dimethoxybenzylidene)hydrazino]-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione | C17H20N6O4

8-[(2E)-2-(3,4-Dimethoxybenzylidene)hydrazino]-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC17H20N6O4
  • Average mass372.379 Da
  • Monoisotopic mass372.154602 Da
  • ChemSpider ID7908678
  • Double-bond stereo - Double-bond stereo


More details:






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

3,4-dimethoxybenzaldehyde (1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)hydrazone
8-[(2E)-2-(3,4-Dimethoxybenzyliden)hydrazino]-1,3,7-trimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[(2E)-2-(3,4-Dimethoxybenzylidene)hydrazino]-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(2E)-2-(3,4-Diméthoxybenzylidène)hydrazino]-1,3,7-triméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
Benzaldehyde, 3,4-dimethoxy-, 1-[2-(2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purin-8-yl)hydrazone] [ACD/Index Name]
374098-56-3 [RN]
8-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
8-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
8-[N'-(3,4-Dimethoxy-benzylidene)-hydrazino]-1,3,7-trimethyl-3,7-dihydro-purine-2,6-dione

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 580.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 304.8±32.9 °C
Index of Refraction: 1.644
Molar Refractivity: 97.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.65
ACD/KOC (pH 5.5): 324.71
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.65
ACD/KOC (pH 7.4): 324.72
Polar Surface Area: 101 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 270.4±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.15E-014  (Modified Grain method)
    Subcooled liquid VP: 3.5E-011 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):  623
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.162 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 :   9.56E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.410E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -15.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8341
   Biowin2 (Non-Linear Model)     :   0.9018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2600  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4647  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0117
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5411
 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):  4.67E-009 Pa (3.5E-011 mm Hg)
  Log Koa (Koawin est  ): 16.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  643 
       Octanol/air (Koa) model:  6.43E+003 
   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 =  85.9810 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.493 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    :  118.8
      Log Koc:  2.075 

 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 = 0.077 (BCF = 1.193)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  9.56E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.182E+014  hours   (4.924E+012 days)
    Half-Life from Model Lake : 1.289E+015  hours   (5.372E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       5.75e-006       2.99         1000       
   Water     40.5            900          1000       
   Soil      59.4            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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