ChemSpider 2D Image | MFCD05153886 | C21H14BrClN2O4

MFCD05153886

  • Molecular FormulaC21H14BrClN2O4
  • Average mass473.704 Da
  • Monoisotopic mass471.982544 Da
  • ChemSpider ID7905321

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Chlorobenzoate de 4-bromo-2-{(E)-[(2-hydroxybenzoyl)hydrazono]méthyl}phényle [French] [ACD/IUPAC Name]
4-Brom-2-{(E)-[(2-hydroxybenzoyl)hydrazono]methyl}phenyl-2-chlorbenzoat [German] [ACD/IUPAC Name]
4-Bromo-2-{(E)-[(2-hydroxybenzoyl)hydrazono]methyl}phenyl 2-chlorobenzoate [ACD/IUPAC Name]
767289-31-6 [RN]
Benzoic acid, 2-chloro-, 4-bromo-2-[(E)-[2-(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl ester [ACD/Index Name]
MFCD05153886
4-Bromo-2-((2-(2-hydroxybenzoyl)hydrazono)methyl)phenyl 2-chlorobenzoate
4-BROMO-2-(2-(2-HYDROXYBENZOYL)CARBOHYDRAZONOYL)PHENYL 2-CHLOROBENZOATE
4-BROMO-2-(2-(2-HYDROXYBENZOYL)CARBOHYDRAZONOYL)PHENYL-2-CHLOROBENZOATE

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: 1.644
Molar Refractivity: 113.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 4403.47
ACD/KOC (pH 5.5): 14108.55
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3622.21
ACD/KOC (pH 7.4): 11605.42
Polar Surface Area: 88 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 53.0±7.0 dyne/cm
Molar Volume: 314.6±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.71E-015  (Modified Grain method)
    Subcooled liquid VP: 2.47E-012 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):  0.05828
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.107E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -11.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5193
   Biowin2 (Non-Linear Model)     :   0.0814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0063  (months      )
   Biowin4 (Primary Survey Model) :   3.1141  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0356
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3303
 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):  3.29E-010 Pa (2.47E-012 mm Hg)
  Log Koa (Koawin est  ): 17.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E+003 
       Octanol/air (Koa) model:  6.24E+004 
   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 =  41.3502 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.104 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    :  3.413E+005
      Log Koc:  5.533 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.141E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.853  days   
  Kb Half-Life at pH 7:      98.533  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.662 (BCF = 4588)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.896E+010  hours   (1.207E+009 days)
    Half-Life from Model Lake : 3.159E+011  hours   (1.316E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       0.0366          6.21         1000       
   Water     3.89            1.44e+003    1000       
   Soil      51.4            2.88e+003    1000       
   Sediment  44.7            1.3e+004     0          
     Persistence Time: 3.87e+003 hr

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