ChemSpider 2D Image | Methyl 5-[(2,5-dichlorobenzoyl)amino]-2-(4-morpholinyl)benzoate | C19H18Cl2N2O4

Methyl 5-[(2,5-dichlorobenzoyl)amino]-2-(4-morpholinyl)benzoate

  • Molecular FormulaC19H18Cl2N2O4
  • Average mass409.263 Da
  • Monoisotopic mass408.064362 Da
  • ChemSpider ID5656762

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

5-[(2,5-Dichlorobenzoyl)amino]-2-(4-morpholinyl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 5-[(2,5-dichlorobenzoyl)amino]-2-(4-morpholinyl)-, methyl ester [ACD/Index Name]
Methyl 5-[(2,5-dichlorobenzoyl)amino]-2-(4-morpholinyl)benzoate [ACD/IUPAC Name]
Methyl 5-[(2,5-dichlorobenzoyl)amino]-2-(morpholin-4-yl)benzoate
Methyl-5-[(2,5-dichlorbenzoyl)amino]-2-(4-morpholinyl)benzoat [German] [ACD/IUPAC Name]
5-(2,5-Dichloro-benzoylamino)-2-morpholin-4-yl-benzoic acid methyl ester
766527-94-0 [RN]
AC1OK0MD
AGN-PC-0LYMET
AKOS000454890
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04710786 [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: 518.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 267.5±30.1 °C
    Index of Refraction: 1.629
    Molar Refractivity: 104.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 3.64
    ACD/BCF (pH 5.5): 337.08
    ACD/KOC (pH 5.5): 2203.10
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 359.12
    ACD/KOC (pH 7.4): 2347.16
    Polar Surface Area: 68 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 56.6±3.0 dyne/cm
    Molar Volume: 293.4±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-012  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  0.1533
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0414 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.025E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -13.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0196
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7041  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0632  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0225
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8288
 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):  2.12E-007 Pa (1.59E-009 mm Hg)
  Log Koa (Koawin est  ): 18.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.2 
       Octanol/air (Koa) model:  1.19E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.0326 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.283 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  539.5
      Log Koc:  2.732 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.158E-001  L/mol-sec
  Kb Half-Life at pH 8:      69.260  days   
  Kb Half-Life at pH 7:       1.896  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.126 (BCF = 1336)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.515E+012  hours   (1.048E+011 days)
    Half-Life from Model Lake : 2.743E+013  hours   (1.143E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       5.96e-007       2.57         1000       
   Water     2.95            4.32e+003    1000       
   Soil      83.6            8.64e+003    1000       
   Sediment  13.4            3.89e+004    0          
     Persistence Time: 9.4e+003 hr

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