ChemSpider 2D Image | Butyl 4-[(4-chlorobenzoyl)amino]benzoate | C18H18ClNO3

Butyl 4-[(4-chlorobenzoyl)amino]benzoate

  • Molecular FormulaC18H18ClNO3
  • Average mass331.793 Da
  • Monoisotopic mass331.097534 Da
  • ChemSpider ID1304555

More details:

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

4-[(4-Chlorobenzoyl)amino]benzoate de butyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(4-chlorobenzoyl)amino]-, butyl ester [ACD/Index Name]
Butyl 4-[(4-chlorobenzoyl)amino]benzoate [ACD/IUPAC Name]
Butyl-4-[(4-chlorbenzoyl)amino]benzoat [German] [ACD/IUPAC Name]
4-(4-Chloro-benzoylamino)-benzoic acid butyl ester
42421-47-6 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
butyl 4-(4-chlorobenzamido)benzoate
butyl 4-[(4-chlorophenyl)carbonylamino]benzoate
butyl 4-{[(4-chlorophenyl)carbonyl]amino}benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00395022 [DBID]
ZINC01886265 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 405.4±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.7±3.0 kJ/mol
    Flash Point: 199.0±24.6 °C
    Index of Refraction: 1.599
    Molar Refractivity: 91.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.07
    ACD/LogD (pH 5.5): 4.60
    ACD/BCF (pH 5.5): 1846.94
    ACD/KOC (pH 5.5): 7580.97
    ACD/LogD (pH 7.4): 4.60
    ACD/BCF (pH 7.4): 1846.93
    ACD/KOC (pH 7.4): 7580.92
    Polar Surface Area: 55 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 267.7±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-009  (Modified Grain method)
    Subcooled liquid VP: 8.09E-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):  0.3892
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.167E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -9.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8999
   Biowin2 (Non-Linear Model)     :   0.9926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6437  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9071  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4160
   Biowin6 (MITI Non-Linear Model):   0.1583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0450
 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):  1.08E-005 Pa (8.09E-008 mm Hg)
  Log Koa (Koawin est  ): 14.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.278 
       Octanol/air (Koa) model:  49.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8315 E-12 cm3/molecule-sec
      Half-Life =     1.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.055 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1729
      Log Koc:  3.238 

 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 = 3.187 (BCF = 1539)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.842E+007  hours   (3.267E+006 days)
    Half-Life from Model Lake : 8.555E+008  hours   (3.564E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.00127         26.1         1000       
   Water     7.9             900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  20.1            8.1e+003     0          
     Persistence Time: 2.28e+003 hr

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