ChemSpider 2D Image | 3-[(3,5-Dichloro-4-ethoxybenzoyl)amino]benzoic acid | C16H13Cl2NO4

3-[(3,5-Dichloro-4-ethoxybenzoyl)amino]benzoic acid

  • Molecular FormulaC16H13Cl2NO4
  • Average mass354.185 Da
  • Monoisotopic mass353.022156 Da
  • ChemSpider ID884156

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

3-[(3,5-Dichlor-4-ethoxybenzoyl)amino]benzoesäure [German] [ACD/IUPAC Name]
3-[(3,5-Dichloro-4-ethoxybenzoyl)amino]benzoic acid [ACD/IUPAC Name]
3-[[(3,5-dichloro-4-ethoxyphenyl)-oxomethyl]amino]benzoic acid
Acide 3-[(3,5-dichloro-4-éthoxybenzoyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(3,5-dichloro-4-ethoxybenzoyl)amino]- [ACD/Index Name]
3-(3,5-dichloro-4-ethoxybenzamido)benzoic acid
3-(3,5-Dichloro-4-ethoxy-benzoylamino)-benzoic acid
3-{[(3,5-dichloro-4-ethoxyphenyl)carbonyl]amino}benzoic acid
665026-11-9 [RN]
AC1LJLAO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-979/41714045 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 482.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 245.8±28.7 °C
    Index of Refraction: 1.645
    Molar Refractivity: 88.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.39
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 42.83
    ACD/KOC (pH 5.5): 188.97
    ACD/LogD (pH 7.4): 1.49
    ACD/BCF (pH 7.4): 1.56
    ACD/KOC (pH 7.4): 6.87
    Polar Surface Area: 76 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 245.2±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-011  (Modified Grain method)
    Subcooled liquid VP: 3.84E-009 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):  0.9397
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27841 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.250E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -13.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7330
   Biowin2 (Non-Linear Model)     :   0.7875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9788  (months      )
   Biowin4 (Primary Survey Model) :   3.2963  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4687
   Biowin6 (MITI Non-Linear Model):   0.0899
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7189
 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):  5.12E-007 Pa (3.84E-009 mm Hg)
  Log Koa (Koawin est  ): 17.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86 
       Octanol/air (Koa) model:  1.56E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4326 E-12 cm3/molecule-sec
      Half-Life =     1.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.1
      Log Koc:  2.057 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.04E+012  hours   (4.331E+010 days)
    Half-Life from Model Lake : 1.134E+013  hours   (4.725E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       1.65e-006       24.6         1000       
   Water     7.8             1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  6.7             1.3e+004     0          
     Persistence Time: 3.07e+003 hr

    Click to predict properties on the Chemicalize site


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