ChemSpider 2D Image | 7-Allyl-8-[(2E)-2-(5-bromo-2-hydroxybenzylidene)hydrazino]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C17H17BrN6O3

7-Allyl-8-[(2E)-2-(5-bromo-2-hydroxybenzylidene)hydrazino]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC17H17BrN6O3
  • Average mass433.259 Da
  • Monoisotopic mass432.054535 Da
  • ChemSpider ID11123107

  • Double-bond stereo - Double-bond stereo

More details:

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

7-Allyl-8-[(2E)-2-(5-brom-2-hydroxybenzyliden)hydrazino]-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-Allyl-8-[(2E)-2-(5-bromo-2-hydroxybenzylidene)hydrazino]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-Allyl-8-[(2E)-2-(5-bromo-2-hydroxybenzylidène)hydrazino]-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
Benzaldehyde, 5-bromo-2-hydroxy-, 1-[2-[2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-7-(2-propen-1-yl)-1H-purin-8-yl]hydrazone] [ACD/Index Name]
(E)-7-allyl-8-(2-(5-bromo-2-hydroxybenzylidene)hydrazinyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
(E)-7-allyl-8-(2-(5-bromo-2-hydroxybenzylidene)hydrazinyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
377053-22-0 [RN]
8-[(2E)-2-(5-bromo-2-hydroxybenzylidene)hydrazinyl]-1,3-dimethyl-7-(prop-2-en-1-yl)-3,7-dihydro-1H-purine-2,6-dione
8-[(E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazin-1-yl]-1,3-dimethyl-7-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 617.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.9±3.0 kJ/mol
    Flash Point: 327.1±34.3 °C
    Index of Refraction: 1.699
    Molar Refractivity: 103.8±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 355.88
    ACD/KOC (pH 5.5): 2329.01
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 251.28
    ACD/KOC (pH 7.4): 1644.43
    Polar Surface Area: 103 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 59.2±7.0 dyne/cm
    Molar Volume: 269.0±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-016  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  5.856
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.75 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Imides
       Phenols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.356E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -17.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5467
   Biowin2 (Non-Linear Model)     :   0.0196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1621  (months      )
   Biowin4 (Primary Survey Model) :   3.1088  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2621
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3099
 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):  2.39E-011 Pa (1.79E-013 mm Hg)
  Log Koa (Koawin est  ): 20.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+005 
       Octanol/air (Koa) model:  1.68E+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 =  78.9240 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.626 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  2192
      Log Koc:  3.341 

 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 = 2.087 (BCF = 122.2)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.179E+015  hours   (3.408E+014 days)
    Half-Life from Model Lake : 8.923E+016  hours   (3.718E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       7.26e-006       2.85         1000       
   Water     9               1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1.05            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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