ChemSpider 2D Image | 2-[(2E)-2-(5-Bromo-2-hydroxybenzylidene)hydrazino]-N-cyclohexyl-2-oxoacetamide | C15H18BrN3O3

2-[(2E)-2-(5-Bromo-2-hydroxybenzylidene)hydrazino]-N-cyclohexyl-2-oxoacetamide

  • Molecular FormulaC15H18BrN3O3
  • Average mass368.226 Da
  • Monoisotopic mass367.053131 Da
  • ChemSpider ID21263014

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(2E)-2-(5-Brom-2-hydroxybenzyliden)hydrazino]-N-cyclohexyl-2-oxoacetamid [German] [ACD/IUPAC Name]
2-[(2E)-2-(5-Bromo-2-hydroxybenzylidene)hydrazino]-N-cyclohexyl-2-oxoacetamide [ACD/IUPAC Name]
2-[(2E)-2-(5-Bromo-2-hydroxybenzylidène)hydrazino]-N-cyclohexyl-2-oxoacétamide [French] [ACD/IUPAC Name]
Acetic acid, 2-(cyclohexylamino)-2-oxo-, 2-[(1E)-(5-bromo-2-hydroxyphenyl)methylene]hydrazide [ACD/Index Name]
(E)-2-(2-(5-bromo-2-hydroxybenzylidene)hydrazinyl)-N-cyclohexyl-2-oxoacetamide
1-{N`-[(1E)-(5-BROMO-2-HYDROXYPHENYL)METHYLIDENE]HYDRAZINECARBONYL}-N-CYCLOHEXYLFORMAMIDE
2-[(2E)-2-(5-bromo-2-hydroxybenzylidene)hydrazinyl]-N-cyclohexyl-2-oxoacetamide
2-[N'-(5-Bromo-2-hydroxy-benzylidene)-hydrazino]-N-cyclohexyl-2-oxo-acetamide
360769-72-8 [RN]
N-[(1E)-2-(5-bromo-2-hydroxyphenyl)-1-azavinyl]-N'-cyclohexylethane-1,2-diamide

    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: 1.649
    Molar Refractivity: 85.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 3.00
    ACD/BCF (pH 5.5): 112.50
    ACD/KOC (pH 5.5): 1019.88
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 62.16
    ACD/KOC (pH 7.4): 563.51
    Polar Surface Area: 91 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 55.7±7.0 dyne/cm
    Molar Volume: 235.6±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):  570.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-013  (Modified Grain method)
    Subcooled liquid VP: 3.83E-011 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):  20.24
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.262e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.710E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -13.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7879
   Biowin2 (Non-Linear Model)     :   0.4260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2516  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4081  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1003
   Biowin6 (MITI Non-Linear Model):   0.0279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4649
 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):  5.11E-009 Pa (3.83E-011 mm Hg)
  Log Koa (Koawin est  ): 17.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  587 
       Octanol/air (Koa) model:  3.04E+004 
   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 =  43.6736 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1037
      Log Koc:  3.016 

 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 = 92.17)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.975E+012  hours   (8.227E+010 days)
    Half-Life from Model Lake : 2.154E+013  hours   (8.975E+011 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       0.000161        5.88         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.77            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement