ChemSpider 2D Image | 7-[2-(4-Methoxyphenyl)ethyl]-1,3-dimethyl-8-[(2E)-2-(3-nitrobenzylidene)hydrazino]-3,7-dihydro-1H-purine-2,6-dione | C23H23N7O5

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

  • Molecular FormulaC23H23N7O5
  • Average mass477.473 Da
  • Monoisotopic mass477.176056 Da
  • ChemSpider ID17444820

  • Double-bond stereo - Double-bond stereo

More details:

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

7-[2-(4-Methoxyphenyl)ethyl]-1,3-dimethyl-8-[(2E)-2-(3-nitrobenzyliden)hydrazino]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-[2-(4-Methoxyphenyl)ethyl]-1,3-dimethyl-8-[(2E)-2-(3-nitrobenzylidene)hydrazino]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-[2-(4-Méthoxyphényl)éthyl]-1,3-diméthyl-8-[(2E)-2-(3-nitrobenzylidène)hydrazino]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
Benzaldehyde, 3-nitro-, 1-[2-[2,3,6,7-tetrahydro-7-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl]hydrazone] [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 707.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.4±3.0 kJ/mol
Flash Point: 381.5±35.7 °C
Index of Refraction: 1.677
Molar Refractivity: 127.6±0.5 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 452.78
ACD/KOC (pH 5.5): 2771.31
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 452.52
ACD/KOC (pH 7.4): 2769.73
Polar Surface Area: 138 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 58.9±7.0 dyne/cm
Molar Volume: 338.6±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  740.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-018  (Modified Grain method)
    Subcooled liquid VP: 1.39E-014 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):  0.4497
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018889 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 :   6.83E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.963E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -17.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.014
      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)    :  -0.6498
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2648
 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):  1.85E-012 Pa (1.39E-014 mm Hg)
  Log Koa (Koawin est  ): 21.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E+006 
       Octanol/air (Koa) model:  2.54E+008 
   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 =  69.7854 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.839 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    :  1.466E+004
      Log Koc:  4.166 

 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 = 1.965 (BCF = 92.3)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.873E+016  hours   (7.805E+014 days)
    Half-Life from Model Lake : 2.043E+017  hours   (8.514E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       5.65e-005       3.68         1000       
   Water     9.28            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.722           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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