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

7-(2-Hydroxyethyl)-8-[(2E)-2-(4-methoxybenzylidene)hydrazino]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC17H20N6O4
  • Average mass372.379 Da
  • Monoisotopic mass372.154602 Da
  • ChemSpider ID7874860
  • Double-bond stereo - Double-bond stereo


More details:






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

7-(2-Hydroxyethyl)-8-[(2E)-2-(4-methoxybenzyliden)hydrazino]-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(2-Hydroxyethyl)-8-[(2E)-2-(4-methoxybenzylidene)hydrazino]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(2-Hydroxyéthyl)-8-[(2E)-2-(4-méthoxybenzylidène)hydrazino]-1,3-diméthyl-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)-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl]hydrazone] [ACD/Index Name]
384860-84-8 [RN]
7-(2-hydroxyethyl)-8-[(2E)-2-(4-methoxybenzylidene)hydrazinyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
7-(2-hydroxyethyl)-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
7-(2-Hydroxy-ethyl)-8-[N'-(4-methoxy-benzylidene)-hydrazino]-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
8-{[(1E)-2-(4-methoxyphenyl)-1-azavinyl]amino}-7-(2-hydroxyethyl)-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione
c17h20n6o4

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

A2520/0107103 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 619.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 328.4±34.3 °C
Index of Refraction: 1.665
Molar Refractivity: 97.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.51
ACD/KOC (pH 5.5): 187.39
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.51
ACD/KOC (pH 7.4): 187.40
Polar Surface Area: 112 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 56.8±7.0 dyne/cm
Molar Volume: 262.9±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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.19E-018  (Modified Grain method)
    Subcooled liquid VP: 6E-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):  1794
       log Kow used: 0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  583.04 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 :   7.84E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.510E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -18.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8609
   Biowin2 (Non-Linear Model)     :   0.7478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4781  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0838
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6115
 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):  8E-013 Pa (6E-015 mm Hg)
  Log Koa (Koawin est  ): 18.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.75E+006 
       Octanol/air (Koa) model:  2.26E+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 =  72.0719 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.781 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    :  17.63
      Log Koc:  1.246 

 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: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.84E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.441E+017  hours   (6.005E+015 days)
    Half-Life from Model Lake : 1.572E+018  hours   (6.55E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.17e-005       3.56         1000       
   Water     44.5            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 999 hr




                    

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