ChemSpider 2D Image | Butyl 4-[(2,4-dichlorobenzoyl)amino]benzoate | C18H17Cl2NO3

Butyl 4-[(2,4-dichlorobenzoyl)amino]benzoate

  • Molecular FormulaC18H17Cl2NO3
  • Average mass366.238 Da
  • Monoisotopic mass365.058563 Da
  • ChemSpider ID1304553

More details:

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

4-[(2,4-Dichlorobenzoyl)amino]benzoate de butyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2,4-dichlorobenzoyl)amino]-, butyl ester [ACD/Index Name]
Butyl 4-[(2,4-dichlorobenzoyl)amino]benzoate [ACD/IUPAC Name]
Butyl-4-[(2,4-dichlorbenzoyl)amino]benzoat [German] [ACD/IUPAC Name]
300821-18-5 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
butyl 4-(2,4-dichlorobenzamido)benzoate
butyl 4-[(2,4-dichlorophenyl)carbonylamino]benzoate
butyl 4-{[(2,4-dichlorophenyl)carbonyl]amino}benzoate
MFCD00383035

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

CBDivE_014006 [DBID]
ZINC01886262 [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: 437.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 218.3±28.7 °C
    Index of Refraction: 1.605
    Molar Refractivity: 96.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.26
    ACD/LogD (pH 5.5): 5.14
    ACD/BCF (pH 5.5): 4731.86
    ACD/KOC (pH 5.5): 14865.54
    ACD/LogD (pH 7.4): 5.14
    ACD/BCF (pH 7.4): 4731.54
    ACD/KOC (pH 7.4): 14864.51
    Polar Surface Area: 55 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 279.6±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-010  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  0.06791
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.959E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -9.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7011
   Biowin2 (Non-Linear Model)     :   0.9162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3610  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6921  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3115
   Biowin6 (MITI Non-Linear Model):   0.0472
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3518
 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):  3.64E-006 Pa (2.73E-008 mm Hg)
  Log Koa (Koawin est  ): 15.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.824 
       Octanol/air (Koa) model:  291 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4607 E-12 cm3/molecule-sec
      Half-Life =     1.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2858
      Log Koc:  3.456 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.717E-002  L/mol-sec
  Kb Half-Life at pH 8:     170.052  days   
  Kb Half-Life at pH 7:       4.656  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.683 (BCF = 4824)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.109E+008  hours   (4.622E+006 days)
    Half-Life from Model Lake :  1.21E+009  hours   (5.043E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.00211         27.1         1000       
   Water     4.5             900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  40.7            8.1e+003     0          
     Persistence Time: 2.99e+003 hr

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