ChemSpider 2D Image | (2-{2-[(2,6-Dichloro-4-hydroxyphenyl)amino]phenyl}acetoxy)acetic acid | C16H13Cl2NO5

(2-{2-[(2,6-Dichloro-4-hydroxyphenyl)amino]phenyl}acetoxy)acetic acid

  • Molecular FormulaC16H13Cl2NO5
  • Average mass370.184 Da
  • Monoisotopic mass369.017090 Da
  • ChemSpider ID8018014

More details:






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

(2-{2-[(2,6-Dichlor-4-hydroxyphenyl)amino]phenyl}acetoxy)essigsäure [German] [ACD/IUPAC Name]
(2-{2-[(2,6-Dichloro-4-hydroxyphenyl)amino]phenyl}acetoxy)acetic acid [ACD/IUPAC Name]
Acide (2-{2-[(2,6-dichloro-4-hydroxyphényl)amino]phényl}acétoxy)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 2-[(2,6-dichloro-4-hydroxyphenyl)amino]-, carboxymethyl ester [ACD/Index Name]
[(2-{2-[(2,6-DICHLORO-4-HYDROXYPHENYL)AMINO]PHENYL}ACETYL)OXY]ACETIC ACID
2-(2-(2-((2,6-Dichloro-4-hydroxyphenyl)amino)phenyl)acetoxy)acetic acid
2-[(2,6-Dichloro-4-hydroxyphenyl)amino]benzeneacetic acid carboxymethyl ester
2-[2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetyl]oxyacetic acid
229308-90-1 [RN]
4???-Hydroxy Aceclofenac
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 505.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 259.3±30.1 °C
Index of Refraction: 1.662
Molar Refractivity: 89.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.39
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 66.4±3.0 dyne/cm
Molar Volume: 241.7±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-011  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  26.57
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.202 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.30E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.593E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -15.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3901
   Biowin2 (Non-Linear Model)     :   0.1216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3193  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0976
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4753
 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):  2.87E-007 Pa (2.15E-009 mm Hg)
  Log Koa (Koawin est  ): 18.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.5 
       Octanol/air (Koa) model:  8.89E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.2372 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  673.4
      Log Koc:  2.828 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.960E+001  L/mol-sec
  Kb Half-Life at pH 8:       6.504  hours  
  Kb Half-Life at pH 7:       2.710  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.3E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.357E+014  hours   (5.655E+012 days)
    Half-Life from Model Lake : 1.481E+015  hours   (6.169E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       3.72e-008       1.42         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.349           8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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