ChemSpider 2D Image | 7-[2-(4-Methoxyphenyl)ethyl]-3-methyl-8-{2-[1-(4-nitrophenyl)ethylidene]hydrazino}-3,7-dihydro-1H-purine-2,6-dione | C23H23N7O5

7-[2-(4-Methoxyphenyl)ethyl]-3-methyl-8-{2-[1-(4-nitrophenyl)ethylidene]hydrazino}-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC23H23N7O5
  • Average mass477.473 Da
  • Monoisotopic mass477.176056 Da
  • ChemSpider ID4307242

More details:






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

1H-Purine-2,6-dione, 3,7-dihydro-7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]- [ACD/Index Name]
7-[2-(4-Methoxyphenyl)ethyl]-3-methyl-8-{2-[1-(4-nitrophenyl)ethyliden]hydrazino}-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-[2-(4-Methoxyphenyl)ethyl]-3-methyl-8-{2-[1-(4-nitrophenyl)ethylidene]hydrazino}-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-[2-(4-Méthoxyphényl)éthyl]-3-méthyl-8-{2-[1-(4-nitrophényl)éthylidène]hydrazino}-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.687
Molar Refractivity: 126.7±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 149.75
ACD/KOC (pH 5.5): 1255.26
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 149.10
ACD/KOC (pH 7.4): 1249.80
Polar Surface Area: 147 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 59.6±7.0 dyne/cm
Molar Volume: 332.6±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  801.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-020  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  0.06985
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0084037 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 :   4.13E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.307E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -17.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4018
   Biowin2 (Non-Linear Model)     :   0.0306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8414  (months      )
   Biowin4 (Primary Survey Model) :   3.0591  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6400
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2979
 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):  4.03E-014 Pa (3.02E-016 mm Hg)
  Log Koa (Koawin est  ): 22.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45E+007 
       Octanol/air (Koa) model:  3.74E+009 
   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 =  67.5877 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.899 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    :  1.911E+004
      Log Koc:  4.281 

 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 = 2.694 (BCF = 494.8)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.098E+016  hours   (1.291E+015 days)
    Half-Life from Model Lake : 3.379E+017  hours   (1.408E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.00169         3.8          1000       
   Water     7.94            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  6.35            1.3e+004     0          
     Persistence Time: 3.01e+003 hr




                    

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