ChemSpider 2D Image | Methyl 4-[(3,5-dichloro-2-methoxybenzoyl)amino]benzoate | C16H13Cl2NO4

Methyl 4-[(3,5-dichloro-2-methoxybenzoyl)amino]benzoate

  • Molecular FormulaC16H13Cl2NO4
  • Average mass354.185 Da
  • Monoisotopic mass353.022156 Da
  • ChemSpider ID2266914

More details:

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

4-[(3,5-Dichloro-2-méthoxybenzoyl)amino]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(3,5-dichloro-2-methoxybenzoyl)amino]-, methyl ester [ACD/Index Name]
Methyl 4-[(3,5-dichloro-2-methoxybenzoyl)amino]benzoate [ACD/IUPAC Name]
Methyl-4-[(3,5-dichlor-2-methoxybenzoyl)amino]benzoat [German] [ACD/IUPAC Name]
4-(3,5-Dichloro-2-methoxy-benzoylamino)-benzoic acid methyl ester
methyl 4-{[(3,5-dichloro-2-methoxyphenyl)carbonyl]amino}benzoate

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

ZINC04841685 [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: 433.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 216.0±28.7 °C
Index of Refraction: 1.618
Molar Refractivity: 89.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1354.26
ACD/KOC (pH 5.5): 6071.13
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1354.22
ACD/KOC (pH 7.4): 6070.98
Polar Surface Area: 65 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 254.1±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-010  (Modified Grain method)
    Subcooled liquid VP: 5.23E-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):  1.242
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.285E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -10.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7303
   Biowin2 (Non-Linear Model)     :   0.9511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0311  (months      )
   Biowin4 (Primary Survey Model) :   3.5176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3865
   Biowin6 (MITI Non-Linear Model):   0.0616
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9182
 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):  6.97E-006 Pa (5.23E-008 mm Hg)
  Log Koa (Koawin est  ): 15.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.43 
       Octanol/air (Koa) model:  468 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3882 E-12 cm3/molecule-sec
      Half-Life =     1.985 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  331
      Log Koc:  2.520 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.886E-002  L/mol-sec
  Kb Half-Life at pH 8:     136.296  days   
  Kb Half-Life at pH 7:       3.732  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.611 (BCF = 408.5)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.304E+009  hours   (1.793E+008 days)
    Half-Life from Model Lake : 4.695E+010  hours   (1.956E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       2.81e-005       47.6         1000       
   Water     8.06            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.98            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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