ChemSpider 2D Image | N'-[(1Z)-2-Bromo-1-(4-bromophenyl)ethylidene]-2-(4-methoxyphenyl)acetohydrazide | C17H16Br2N2O2

N'-[(1Z)-2-Bromo-1-(4-bromophenyl)ethylidene]-2-(4-methoxyphenyl)acetohydrazide

  • Molecular FormulaC17H16Br2N2O2
  • Average mass440.129 Da
  • Monoisotopic mass437.957825 Da
  • ChemSpider ID4605113

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzeneacetic acid, 4-methoxy-, 2-[(1Z)-2-bromo-1-(4-bromophenyl)ethylidene]hydrazide [ACD/Index Name]
N'-[(1Z)-2-Brom-1-(4-bromphenyl)ethyliden]-2-(4-methoxyphenyl)acetohydrazid [German] [ACD/IUPAC Name]
N'-[(1Z)-2-Bromo-1-(4-bromophenyl)ethylidene]-2-(4-methoxyphenyl)acetohydrazide [ACD/IUPAC Name]
N'-[(1Z)-2-Bromo-1-(4-bromophényl)éthylidène]-2-(4-méthoxyphényl)acétohydrazide [French] [ACD/IUPAC Name]
N-[(1Z)-3-bromo-2-(4-bromophenyl)-1-azaprop-1-enyl]-2-(4-methoxyphenyl)acetamide

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

A0819/0038362 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.608
Molar Refractivity: 99.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1188.49
ACD/KOC (pH 5.5): 5529.42
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1188.43
ACD/KOC (pH 7.4): 5529.15
Polar Surface Area: 51 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 286.7±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.22E-011  (Modified Grain method)
    Subcooled liquid VP: 9.1E-009 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):  0.08184
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3591 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.109E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -10.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5681
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9865  (months      )
   Biowin4 (Primary Survey Model) :   3.1032  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0786
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4344
 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):  1.21E-006 Pa (9.1E-009 mm Hg)
  Log Koa (Koawin est  ): 15.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47 
       Octanol/air (Koa) model:  982 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0230 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.204E+005
      Log Koc:  5.081 

 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 = 3.197 (BCF = 1575)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.747E+009  hours   (7.28E+007 days)
    Half-Life from Model Lake : 1.906E+010  hours   (7.942E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.000383        7.33         1000       
   Water     5.92            1.44e+003    1000       
   Soil      73.5            2.88e+003    1000       
   Sediment  20.6            1.3e+004     0          
     Persistence Time: 3.57e+003 hr

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