ChemSpider 2D Image | Methyl 2-{[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino}benzoate | C19H20ClNO4

Methyl 2-{[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino}benzoate

  • Molecular FormulaC19H20ClNO4
  • Average mass361.819 Da
  • Monoisotopic mass361.108093 Da
  • ChemSpider ID2213550

More details:

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

2-{[2-(4-Chloro-3,5-diméthylphénoxy)propanoyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[2-(4-chloro-3,5-dimethylphenoxy)-1-oxopropyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-{[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino}benzoate [ACD/IUPAC Name]
Methyl-2-{[2-(4-chlor-3,5-dimethylphenoxy)propanoyl]amino}benzoat [German] [ACD/IUPAC Name]
618080-35-6 [RN]
methyl 2-(2-(4-chloro-3,5-dimethylphenoxy)propanamido)benzoate
methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanamido]benzoate
methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 556.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.5±30.1 °C
Index of Refraction: 1.588
Molar Refractivity: 97.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3406.66
ACD/KOC (pH 5.5): 11749.92
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3406.64
ACD/KOC (pH 7.4): 11749.87
Polar Surface Area: 65 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 290.2±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-010  (Modified Grain method)
    Subcooled liquid VP: 3.08E-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):  0.08491
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5213 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.789E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -10.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0184
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0712  (months      )
   Biowin4 (Primary Survey Model) :   3.5348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3898
   Biowin6 (MITI Non-Linear Model):   0.0989
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4253
 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-006 Pa (3.08E-008 mm Hg)
  Log Koa (Koawin est  ): 15.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.731 
       Octanol/air (Koa) model:  1.67E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6744 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.265 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2359
      Log Koc:  3.373 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.620 (BCF = 4170)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.628E+008  hours   (3.178E+007 days)
    Half-Life from Model Lake : 8.322E+009  hours   (3.467E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.000181        4.53         1000       
   Water     3.62            1.44e+003    1000       
   Soil      58.3            2.88e+003    1000       
   Sediment  38              1.3e+004     0          
     Persistence Time: 4.5e+003 hr

Click to predict properties on the Chemicalize site


Advertisement