ChemSpider 2D Image | 2-[(E)-({4-[(2,2-Dimethylpropanoyl)amino]benzoyl}hydrazono)methyl]phenyl 4-chlorobenzoate | C26H24ClN3O4

2-[(E)-({4-[(2,2-Dimethylpropanoyl)amino]benzoyl}hydrazono)methyl]phenyl 4-chlorobenzoate

  • Molecular FormulaC26H24ClN3O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5265428

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(E)-({4-[(2,2-Dimethylpropanoyl)amino]benzoyl}hydrazono)methyl]phenyl 4-chlorobenzoate [ACD/IUPAC Name]
2-[(E)-({4-[(2,2-Dimethylpropanoyl)amino]benzoyl}hydrazono)methyl]phenyl-4-chlorbenzoat [German] [ACD/IUPAC Name]
4-Chlorobenzoate de 2-[(E)-({4-[(2,2-diméthylpropanoyl)amino]benzoyl}hydrazono)méthyl]phényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-chloro-, 2-[(E)-[2-[4-[(2,2-dimethyl-1-oxopropyl)amino]benzoyl]hydrazinylidene]methyl]phenyl ester [ACD/Index Name]
(E)-2-((2-(4-pivalamidobenzoyl)hydrazono)methyl)phenyl 4-chlorobenzoate
[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
2-(2-{4-[(2,2-dimethylpropanoyl)amino]benzoyl}carbohydrazonoyl)phenyl 4-chlorobenzoate
331669-29-5 [RN]
ZTUAAIMNWKKUQR-LQKURTRISA-N

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

AG-690/10212046 [DBID]
BAS 00394749 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-016  (Modified Grain method)
    Subcooled liquid VP: 3.06E-013 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):  0.0591
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.660E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -12.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5380
   Biowin2 (Non-Linear Model)     :   0.3217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8102  (months      )
   Biowin4 (Primary Survey Model) :   3.2738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0755
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6472
 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):  4.08E-011 Pa (3.06E-013 mm Hg)
  Log Koa (Koawin est  ): 17.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E+004 
       Octanol/air (Koa) model:  1.5E+005 
   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 =  24.9982 E-12 cm3/molecule-sec
      Half-Life =     0.428 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.134 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    :  1.267E+005
      Log Koc:  5.103 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.302E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.160  days   
  Kb Half-Life at pH 7:      61.600  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.109 (BCF = 1285)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.575E+011  hours   (1.49E+010 days)
    Half-Life from Model Lake :   3.9E+012  hours   (1.625E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.0536          10.3         1000       
   Water     7.13            1.44e+003    1000       
   Soil      73.3            2.88e+003    1000       
   Sediment  19.5            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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