ChemSpider 2D Image | N'-[(E)-(3,5-Dibromo-4-hydroxyphenyl)methylene]-2-methyl-4-quinolinecarbohydrazide | C18H13Br2N3O2

N'-[(E)-(3,5-Dibromo-4-hydroxyphenyl)methylene]-2-methyl-4-quinolinecarbohydrazide

  • Molecular FormulaC18H13Br2N3O2
  • Average mass463.123 Da
  • Monoisotopic mass460.937439 Da
  • ChemSpider ID21347238
  • Double-bond stereo - Double-bond stereo


More details:






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

4-Quinolinecarboxylic acid, 2-methyl-, 2-[(1E)-(3,5-dibromo-4-hydroxyphenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(3,5-Dibrom-4-hydroxyphenyl)methylen]-2-methyl-4-chinolincarbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(3,5-Dibromo-4-hydroxyphényl)méthylène]-2-méthyl-4-quinoléinecarbohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(3,5-Dibromo-4-hydroxyphenyl)methylene]-2-methyl-4-quinolinecarbohydrazide [ACD/IUPAC Name]
N'-[(E)-(3,5-Dibromo-4-hydroxyphenyl)methylene]-2-methylquinoline-4-carbohydrazide
(E)-N'-(3,5-dibromo-4-hydroxybenzylidene)-2-methylquinoline-4-carbohydrazide
329044-87-3 [RN]
C18H13Br2N3O2
N-[(3,5-DIBROMO-4-HYDROXYPHENYL)METHYLIDENEAMINO]-2-METHYLQUINOLINE-4-CARBOXAMIDE
N'-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-methylquinoline-4-carbohydrazide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.695
Molar Refractivity: 103.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 871.99
ACD/KOC (pH 5.5): 4132.56
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 61.06
ACD/KOC (pH 7.4): 289.37
Polar Surface Area: 75 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 55.2±7.0 dyne/cm
Molar Volume: 269.7±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-014  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  0.3889
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.030E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -16.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4769
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8852  (months      )
   Biowin4 (Primary Survey Model) :   2.8437  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1787
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0899
 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):  1.39E-009 Pa (1.04E-011 mm Hg)
  Log Koa (Koawin est  ): 21.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+003 
       Octanol/air (Koa) model:  3.26E+008 
   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 =  21.8412 E-12 cm3/molecule-sec
      Half-Life =     0.490 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.877 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    :  6.007E+005
      Log Koc:  5.779 

 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 = 2.579 (BCF = 379.3)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.135E+015  hours   (4.73E+013 days)
    Half-Life from Model Lake : 1.238E+016  hours   (5.16E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       6.86e-007       11.8         1000       
   Water     6.93            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  13              1.3e+004     0          
     Persistence Time: 3.28e+003 hr




                    

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