ChemSpider 2D Image | 3,4-Dichlorobenzyl 3-(isobutyrylamino)benzoate | C18H17Cl2NO3

3,4-Dichlorobenzyl 3-(isobutyrylamino)benzoate

  • Molecular FormulaC18H17Cl2NO3
  • Average mass366.238 Da
  • Monoisotopic mass365.058563 Da
  • ChemSpider ID1094946

More details:

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

3-(Isobutyrylamino)benzoate de 3,4-dichlorobenzyle [French] [ACD/IUPAC Name]
3,4-Dichlorbenzyl-3-(isobutyrylamino)benzoat [German] [ACD/IUPAC Name]
3,4-Dichlorobenzyl 3-(isobutyrylamino)benzoate [ACD/IUPAC Name]
Benzoic acid, 3-[(2-methyl-1-oxopropyl)amino]-, (3,4-dichlorophenyl)methyl ester [ACD/Index Name]
(3,4-dichlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate
3,4-dichlorobenzyl 3-isobutyramidobenzoate
3-Isobutyrylamino-benzoic acid 3,4-dichloro-benzyl ester
667432-80-6 [RN]
AC1LPFF0
AGN-PC-0K3E3U
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/42272062 [DBID]
ZINC01131169 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 540.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 280.6±28.7 °C
    Index of Refraction: 1.604
    Molar Refractivity: 95.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.18
    ACD/LogD (pH 5.5): 5.10
    ACD/BCF (pH 5.5): 4428.23
    ACD/KOC (pH 5.5): 14176.36
    ACD/LogD (pH 7.4): 5.10
    ACD/BCF (pH 7.4): 4428.23
    ACD/KOC (pH 7.4): 14176.37
    Polar Surface Area: 55 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 278.4±3.0 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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-010  (Modified Grain method)
    Subcooled liquid VP: 4.11E-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):  0.1668
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.312E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -9.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5927
   Biowin2 (Non-Linear Model)     :   0.6336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0626  (months      )
   Biowin4 (Primary Survey Model) :   3.4230  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0572
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3648
 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):  5.48E-006 Pa (4.11E-008 mm Hg)
  Log Koa (Koawin est  ): 15.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.547 
       Octanol/air (Koa) model:  336 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8115 E-12 cm3/molecule-sec
      Half-Life =     1.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.431 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5865
      Log Koc:  3.768 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.491E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.982  days   
  Kb Half-Life at pH 7:     229.817  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.331 (BCF = 2145)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.603E+008  hours   (1.501E+007 days)
    Half-Life from Model Lake :  3.93E+009  hours   (1.638E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.00034         32.9         1000       
   Water     5.16            1.44e+003    1000       
   Soil      68.5            2.88e+003    1000       
   Sediment  26.3            1.3e+004     0          
     Persistence Time: 3.83e+003 hr

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