ChemSpider 2D Image | 8-{(2E)-2-[(2Z)-2-Bromo-3-phenyl-2-propen-1-ylidene]hydrazino}-7-(2-hydroxyethyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione | C17H17BrN6O3

8-{(2E)-2-[(2Z)-2-Bromo-3-phenyl-2-propen-1-ylidene]hydrazino}-7-(2-hydroxyethyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC17H17BrN6O3
  • Average mass433.259 Da
  • Monoisotopic mass432.054535 Da
  • ChemSpider ID7893073

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Propenal, 2-bromo-3-phenyl-, 1-[2-[2,3,6,7-tetrahydro-7-(2-hydroxyethyl)-3-methyl-2,6-dioxo-1H-purin-8-yl]hydrazone], (1E,2Z)- [ACD/Index Name]
2-propenal, 2-bromo-3-phenyl-, 1-[2-[3,7-dihydro-6-hydroxy-7-(2-hydroxyethyl)-3-methyl-2-oxo-2H-purin-8-yl]hydrazone], (1E,2Z)-
8-{(2E)-2-[(2Z)-2-Brom-3-phenyl-2-propen-1-yliden]hydrazino}-7-(2-hydroxyethyl)-3-methyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-{(2E)-2-[(2Z)-2-Bromo-3-phenyl-2-propen-1-ylidene]hydrazino}-7-(2-hydroxyethyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-{(2E)-2-[(2Z)-2-Bromo-3-phényl-2-propén-1-ylidène]hydrazino}-7-(2-hydroxyéthyl)-3-méthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-{(2E)-2-[(2Z)-2-Bromo-3-phenylprop-2-en-1-ylidene]hydrazino}-6-hydroxy-7-(2-hydroxyethyl)-3-methyl-3,7-dihydro-2H-purin-2-one
714254-88-3 [RN]
8-[(2E)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
8-[N'-(2-Bromo-3-phenyl-allylidene)-hydrazino]-6-hydroxy-7-(2-hydroxy-ethyl)-3-methyl-3,7-dihydro-purin-2-one
8-{(2E)-2-[(2Z)-2-bromo-3-phenylprop-2-en-1-ylidene]hydrazinyl}-6-hydroxy-7-(2-hydroxyethyl)-3-methyl-3,7-dihydro-2H-purin-2-one

    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: 1.709
    Molar Refractivity: 103.3±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 30.38
    ACD/KOC (pH 5.5): 400.74
    ACD/LogD (pH 7.4): 2.25
    ACD/BCF (pH 7.4): 30.24
    ACD/KOC (pH 7.4): 398.85
    Polar Surface Area: 112 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 63.4±7.0 dyne/cm
    Molar Volume: 264.6±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  734.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-021  (Modified Grain method)
    Subcooled liquid VP: 7.39E-018 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):  136.4
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  318.15 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Imides
       Vinyl/Allyl Halides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.76E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.383E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -18.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7819
   Biowin2 (Non-Linear Model)     :   0.0093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4526  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3924  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2231
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8020
 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):  9.85E-016 Pa (7.39E-018 mm Hg)
  Log Koa (Koawin est  ): 19.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E+009 
       Octanol/air (Koa) model:  1.5E+007 
   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 =  69.2344 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.854 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.911000 E-17 cm3/molecule-sec
      Half-Life =     0.600 Days (at 7E11 mol/cm3)
      Half-Life =     14.392 Hrs
   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    :  107.6
      Log Koc:  2.032 

 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 = -0.319 (BCF = 0.4801)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.76E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.391E+017  hours   (5.797E+015 days)
    Half-Life from Model Lake : 1.518E+018  hours   (6.324E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0276          2.95         1000       
   Water     36.8            900          1000       
   Soil      63              1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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