ChemSpider 2D Image | 8-[(2E)-2-(5-Bromo-2-hydroxybenzylidene)hydrazino]-7-[(2E)-2-buten-1-yl]-3-methyl-3,7-dihydro-1H-purine-2,6-dione | C17H17BrN6O3

8-[(2E)-2-(5-Bromo-2-hydroxybenzylidene)hydrazino]-7-[(2E)-2-buten-1-yl]-3-methyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC17H17BrN6O3
  • Average mass433.259 Da
  • Monoisotopic mass432.054535 Da
  • ChemSpider ID11073813

  • Double-bond stereo - Double-bond stereo

More details:

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

8-[(2E)-2-(5-Brom-2-hydroxybenzyliden)hydrazino]-7-[(2E)-2-buten-1-yl]-3-methyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[(2E)-2-(5-Bromo-2-hydroxybenzylidene)hydrazino]-7-[(2E)-2-buten-1-yl]-3-methyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(2E)-2-(5-Bromo-2-hydroxybenzylidène)hydrazino]-7-[(2E)-2-butén-1-yl]-3-méthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-[(2E)-2-(5-Bromo-2-hydroxybenzylidene)hydrazino]-7-[(2E)-but-2-en-1-yl]-3-methyl-3,7-dihydro-1H-purine-2,6-dione
Benzaldehyde, 5-bromo-2-hydroxy-, 1-[2-[7-[(2E)-2-buten-1-yl]-2,3,6,7-tetrahydro-3-methyl-2,6-dioxo-1H-purin-8-yl]hydrazone] [ACD/Index Name]
306732-87-6 [RN]
8-((E)-2-(5-bromo-2-hydroxybenzylidene)hydrazinyl)-7-((E)-but-2-en-1-yl)-3-methyl-1H-purine-2,6(3H,7H)-dione
8-[(2E)-2-(5-bromo-2-hydroxybenzylidene)hydrazinyl]-7-[(2E)-but-2-en-1-yl]-3-methyl-3,7-dihydro-1H-purine-2,6-dione
8-[(2E)-2-[(5-BROMO-2-HYDROXYPHENYL)METHYLIDENE]HYDRAZINYL]-7-[(E)-BUT-2-ENYL]-3-METHYLPURINE-2,6-DIONE
8-[(E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazin-1-yl]-7-[(2E)-but-2-en-1-yl]-3-methyl-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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.711
    Molar Refractivity: 103.1±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 333.52
    ACD/KOC (pH 5.5): 2223.14
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 232.14
    ACD/KOC (pH 7.4): 1547.37
    Polar Surface Area: 112 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 61.7±7.0 dyne/cm
    Molar Volume: 263.7±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  721.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.74E-019  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  3.942
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.015 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 :   1.06E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.409E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -17.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6552
   Biowin2 (Non-Linear Model)     :   0.1121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4604  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2683
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0657
 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):  2.44E-013 Pa (1.83E-015 mm Hg)
  Log Koa (Koawin est  ): 21.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+007 
       Octanol/air (Koa) model:  3.74E+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 = 108.6024 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 116.2024 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.182 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.105 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  3189
      Log Koc:  3.504 

 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 = 2.242 (BCF = 174.6)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.15E+016  hours   (4.79E+014 days)
    Half-Life from Model Lake : 1.254E+017  hours   (5.226E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.000925        1.12         1000       
   Water     11.3            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.74            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement