ChemSpider 2D Image | 2-[4-(2-Chloro-6-nitrophenoxy)phenyl]-2-oxoethyl 2-(ethylamino)benzoate | C23H19ClN2O6

2-[4-(2-Chloro-6-nitrophenoxy)phenyl]-2-oxoethyl 2-(ethylamino)benzoate

  • Molecular FormulaC23H19ClN2O6
  • Average mass454.860 Da
  • Monoisotopic mass454.093170 Da
  • ChemSpider ID1620824

More details:

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

2-(Éthylamino)benzoate de 2-[4-(2-chloro-6-nitrophénoxy)phényl]-2-oxoéthyle [French] [ACD/IUPAC Name]
2-[4-(2-Chlor-6-nitrophenoxy)phenyl]-2-oxoethyl-2-(ethylamino)benzoat [German] [ACD/IUPAC Name]
2-[4-(2-Chloro-6-nitrophenoxy)phenyl]-2-oxoethyl 2-(ethylamino)benzoate [ACD/IUPAC Name]
Benzoic acid, 2-(ethylamino)-, 2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl ester [ACD/Index Name]
2-[4-(6-chloro-2-nitrophenoxy)phenyl]-2-oxoethyl 2-(ethylamino)benzoate
2-Ethylamino-benzoic acid 2-[4-(2-chloro-6-nitro-phenoxy)-phenyl]-2-oxo-ethyl ester

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

Density: 1.4±0.1 g/cm3
Boiling Point: 611.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.8±3.0 kJ/mol
Flash Point: 323.6±31.5 °C
Index of Refraction: 1.637
Molar Refractivity: 119.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.82
ACD/LogD (pH 5.5): 5.92
ACD/BCF (pH 5.5): 18464.94
ACD/KOC (pH 5.5): 39371.71
ACD/LogD (pH 7.4): 5.92
ACD/BCF (pH 7.4): 18502.54
ACD/KOC (pH 7.4): 39451.90
Polar Surface Area: 110 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 333.6±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-012  (Modified Grain method)
    Subcooled liquid VP: 4.5E-010 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):  0.006018
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056138 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.830E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -13.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1227
   Biowin2 (Non-Linear Model)     :   0.0179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7424  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0932  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1339
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1774
 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):  6E-008 Pa (4.5E-010 mm Hg)
  Log Koa (Koawin est  ): 18.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50 
       Octanol/air (Koa) model:  1.84E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5176 E-12 cm3/molecule-sec
      Half-Life =     0.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.202E+004
      Log Koc:  4.080 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.242E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.852  days   
  Kb Half-Life at pH 7:     128.523  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.944 (BCF = 878.7)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.781E+011  hours   (2.409E+010 days)
    Half-Life from Model Lake : 6.307E+012  hours   (2.628E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       7.75e-006       9.68         1000       
   Water     1.43            4.32e+003    1000       
   Soil      63.8            8.64e+003    1000       
   Sediment  34.8            3.89e+004    0          
     Persistence Time: 1.24e+004 hr

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