ChemSpider 2D Image | MFCD00032772 | C16H14ClNO3

MFCD00032772

  • Molecular FormulaC16H14ClNO3
  • Average mass303.740 Da
  • Monoisotopic mass303.066223 Da
  • ChemSpider ID157311

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

100278-50-0 [RN]
4-[(4-Chlorobenzoyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(4-chlorobenzoyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-(4-chlorobenzamido)benzoate
Ethyl 4-[(4-chlorobenzoyl)amino]benzoate [ACD/IUPAC Name]
Ethyl-4-[(4-chlorbenzoyl)amino]benzoat [German] [ACD/IUPAC Name]
MFCD00032772
4-(4-Chloro-benzoylamino)-benzoic acid ethyl ester
AC1L47TF
AGN-PC-0JNG34
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-357/04424010 [DBID]
CBDivE_001909 [DBID]
EU-0033520 [DBID]
IFLab1_001350 [DBID]
ZINC00230021 [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: 377.5±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.5±3.0 kJ/mol
    Flash Point: 182.1±23.7 °C
    Index of Refraction: 1.617
    Molar Refractivity: 82.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 525.24
    ACD/KOC (pH 5.5): 3082.02
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 525.24
    ACD/KOC (pH 7.4): 3082.00
    Polar Surface Area: 55 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 234.7±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-009  (Modified Grain method)
    Subcooled liquid VP: 3.08E-007 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):  3.934
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.245 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.384E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -9.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8048
   Biowin2 (Non-Linear Model)     :   0.9693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4073  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4006
   Biowin6 (MITI Non-Linear Model):   0.1518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7792
 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):  4.11E-005 Pa (3.08E-007 mm Hg)
  Log Koa (Koawin est  ): 13.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0731 
       Octanol/air (Koa) model:  9.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.725 
       Mackay model           :  0.854 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9259 E-12 cm3/molecule-sec
      Half-Life =     1.544 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.532 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.79 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  508.2
      Log Koc:  2.706 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.559E-002  L/mol-sec
  Kb Half-Life at pH 8:     144.305  days   
  Kb Half-Life at pH 7:       3.951  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.431 (BCF = 269.7)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  7.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.318E+008  hours   (5.493E+006 days)
    Half-Life from Model Lake : 1.438E+009  hours   (5.993E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.000261        37.1         1000       
   Water     10.8            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.01            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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