ChemSpider 2D Image | 4-Bromo-N'-[(1E)-2-methyl-1-phenylpropylidene]benzohydrazide | C17H17BrN2O

4-Bromo-N'-[(1E)-2-methyl-1-phenylpropylidene]benzohydrazide

  • Molecular FormulaC17H17BrN2O
  • Average mass345.234 Da
  • Monoisotopic mass344.052429 Da
  • ChemSpider ID4539881

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Brom-N'-[(1E)-2-methyl-1-phenylpropyliden]benzohydrazid [German] [ACD/IUPAC Name]
4-Bromo-N'-[(1E)-2-methyl-1-phenylpropylidene]benzohydrazide [ACD/IUPAC Name]
4-Bromo-N'-[(1E)-2-méthyl-1-phénylpropylidène]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 4-bromo-, 2-[(1E)-2-methyl-1-phenylpropylidene]hydrazide [ACD/Index Name]
314283-52-8 [RN]
4-Bromo-benzoic acid (2-methyl-1-phenyl-propylidene)-hydrazide
4-bromo-N-[(E)-(2-methyl-1-phenylpropylidene)amino]benzamide
4-bromo-N'-[(E)-2-methyl-1-phenylpropylidene]benzohydrazide
4-BROMO-N`-[(1E)-2-METHYL-1-PHENYLPROPYLIDENE]BENZOHYDRAZIDE
benzoic acid, 4-bromo-, (2-methyl-1-phenylpropylidene)hydrazide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.589
    Molar Refractivity: 89.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1684.68
    ACD/KOC (pH 5.5): 7098.04
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1684.63
    ACD/KOC (pH 7.4): 7097.83
    Polar Surface Area: 41 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 40.9±7.0 dyne/cm
    Molar Volume: 266.8±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-009  (Modified Grain method)
    Subcooled liquid VP: 2.44E-007 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):  0.08326
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49767 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.613E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -7.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6009
   Biowin2 (Non-Linear Model)     :   0.1452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3222  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2010  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1241
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1296
 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):  3.25E-005 Pa (2.44E-007 mm Hg)
  Log Koa (Koawin est  ): 13.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0922 
       Octanol/air (Koa) model:  7.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.769 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6354 E-12 cm3/molecule-sec
      Half-Life =     0.784 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.413 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.035E+004
      Log Koc:  4.781 

 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 = 3.718 (BCF = 5228)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.439E+006  hours   (1.016E+005 days)
    Half-Life from Model Lake : 2.661E+007  hours   (1.109E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.0105          18.8         1000       
   Water     4.3             900          1000       
   Soil      53.3            1.8e+003     1000       
   Sediment  42.4            8.1e+003     0          
     Persistence Time: 3.02e+003 hr

    Click to predict properties on the Chemicalize site


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