ChemSpider 2D Image | 2-(4-Bromo-2,6-dimethylphenoxy)-N'-[(E)-(4-bromophenyl)methylene]acetohydrazide | C17H16Br2N2O2

2-(4-Bromo-2,6-dimethylphenoxy)-N'-[(E)-(4-bromophenyl)methylene]acetohydrazide

  • Molecular FormulaC17H16Br2N2O2
  • Average mass440.129 Da
  • Monoisotopic mass437.957825 Da
  • ChemSpider ID7873424

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(4-Brom-2,6-dimethylphenoxy)-N'-[(E)-(4-bromphenyl)methylen]acetohydrazid [German] [ACD/IUPAC Name]
2-(4-Bromo-2,6-dimethylphenoxy)-N'-[(E)-(4-bromophenyl)methylene]acetohydrazide [ACD/IUPAC Name]
2-(4-Bromo-2,6-diméthylphénoxy)-N'-[(E)-(4-bromophényl)méthylène]acétohydrazide [French] [ACD/IUPAC Name]
Acetic acid, 2-(4-bromo-2,6-dimethylphenoxy)-, 2-[(1E)-(4-bromophenyl)methylene]hydrazide [ACD/Index Name]
(4-Bromo-2,6-dimethyl-phenoxy)-acetic acid (4-bromo-benzylidene)-hydrazide
N-[(1E)-2-(4-bromophenyl)-1-azavinyl]-2-(4-bromo-2,6-dimethylphenoxy)acetamide

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

A1102/0051761 [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: 98.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3081.96
ACD/KOC (pH 5.5): 10936.96
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3081.78
ACD/KOC (pH 7.4): 10936.32
Polar Surface Area: 51 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 285.8±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-011  (Modified Grain method)
    Subcooled liquid VP: 1.13E-008 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):  0.03562
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77374 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.535E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -9.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5586
   Biowin2 (Non-Linear Model)     :   0.0394
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7467  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8458  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1034
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2429
 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):  1.51E-006 Pa (1.13E-008 mm Hg)
  Log Koa (Koawin est  ): 14.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99 
       Octanol/air (Koa) model:  127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6981 E-12 cm3/molecule-sec
      Half-Life =     0.517 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.201 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.833E+004
      Log Koc:  4.993 

 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 = 3.523 (BCF = 3334)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.59E+007  hours   (3.579E+006 days)
    Half-Life from Model Lake :  9.37E+008  hours   (3.904E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       0.00193         12.4         1000       
   Water     2.03            4.32e+003    1000       
   Soil      71.1            8.64e+003    1000       
   Sediment  26.9            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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