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Search term: MF = 'C_{16}H_{14}Br_{2}N_{2}O_{2}'
ChemSpider 2D Image | N'-[(E)-(3,5-Dibromo-4-methylphenyl)methylene]-2-hydroxy-2-phenylacetohydrazide | C16H14Br2N2O2

N'-[(E)-(3,5-Dibromo-4-methylphenyl)methylene]-2-hydroxy-2-phenylacetohydrazide

  • Molecular FormulaC16H14Br2N2O2
  • Average mass426.103 Da
  • Monoisotopic mass423.942200 Da
  • ChemSpider ID4754083

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzeneacetic acid, α-hydroxy-, 2-[(1E)-(3,5-dibromo-4-methylphenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(3,5-Dibrom-4-methylphenyl)methylen]-2-hydroxy-2-phenylacetohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(3,5-Dibromo-4-methylphenyl)methylene]-2-hydroxy-2-phenylacetohydrazide [ACD/IUPAC Name]
N'-[(E)-(3,5-Dibromo-4-méthylphényl)méthylène]-2-hydroxy-2-phénylacétohydrazide [French] [ACD/IUPAC Name]
N'-[(1E)-(3,5-dibromo-4-methylphenyl)methylidene]-2-hydroxy-2-phenylacetohydrazide
N'-[(E)-(3,5-dibromo-4-methylphenyl)methylidene]-2-hydroxy-2-phenylacetohydrazide

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: 1.638
Molar Refractivity: 93.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1386.44
ACD/KOC (pH 5.5): 6174.06
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1386.38
ACD/KOC (pH 7.4): 6173.81
Polar Surface Area: 62 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 49.4±7.0 dyne/cm
Molar Volume: 261.4±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-013  (Modified Grain method)
    Subcooled liquid VP: 3.38E-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):  0.6285
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  155.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.239E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -9.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6655
   Biowin2 (Non-Linear Model)     :   0.0520
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0927  (months      )
   Biowin4 (Primary Survey Model) :   2.9918  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0186
   Biowin6 (MITI Non-Linear Model):   0.0164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2134
 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):  4.51E-009 Pa (3.38E-011 mm Hg)
  Log Koa (Koawin est  ): 13.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  666 
       Octanol/air (Koa) model:  15.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6816 E-12 cm3/molecule-sec
      Half-Life =     0.543 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7388
      Log Koc:  3.869 

 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 = 1.828 (BCF = 67.36)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.268E+008  hours   (9.448E+006 days)
    Half-Life from Model Lake : 2.474E+009  hours   (1.031E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.145           13           1000       
   Water     10.5            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  4.34            1.3e+004     0          
     Persistence Time: 2.2e+003 hr

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