ChemSpider 2D Image | 4',5-Dihydroxydiclofenac | C14H11Cl2NO4

4',5-Dihydroxydiclofenac

  • Molecular FormulaC14H11Cl2NO4
  • Average mass328.147 Da
  • Monoisotopic mass327.006500 Da
  • ChemSpider ID2314363

More details:

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

{2-[(2,6-Dichlor-4-hydroxyphenyl)amino]-5-hydroxyphenyl}essigsäure [German] [ACD/IUPAC Name]
{2-[(2,6-Dichloro-4-hydroxyphenyl)amino]-5-hydroxyphenyl}acetic acid [ACD/IUPAC Name]
4',5-Dihydroxydiclofenac
69002-86-4 [RN]
Acide {2-[(2,6-dichloro-4-hydroxyphényl)amino]-5-hydroxyphényl}acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 2-[(2,6-dichloro-4-hydroxyphenyl)amino]-5-hydroxy- [ACD/Index Name]
"4`,5-DIHYDROXYDICLOFENAC"
(2-(2,6-dichloro-4-hydroxy(phenylamino))-5-hydroxyphenyl)acetic acid
(2-(2,6-Dichloro-4-hydroxyanilino)-5-hydroxyphenyl)acetic acid
[2-(2,6-Dichloro-4-hydroxy-phenylamino)-5-hydroxy-phenyl]-acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6US4Q8M8J7 [DBID]
BRN 4204964 [DBID]
UNII:6US4Q8M8J7 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 465.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 235.2±28.7 °C
Index of Refraction: 1.718
Molar Refractivity: 80.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 23.76
ACD/KOC (pH 5.5): 130.86
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.15
Polar Surface Area: 90 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 75.7±3.0 dyne/cm
Molar Volume: 203.7±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.94E-012  (Modified Grain method)
    Subcooled liquid VP: 9.04E-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):  203.4
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8119 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.110E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -17.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3517
   Biowin2 (Non-Linear Model)     :   0.0104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3284  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3317  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1145
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4970
 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):  1.21E-007 Pa (9.04E-010 mm Hg)
  Log Koa (Koawin est  ): 20.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.9 
       Octanol/air (Koa) model:  2.62E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.5744 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.968 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2186
      Log Koc:  3.340 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.067E+016  hours   (8.614E+014 days)
    Half-Life from Model Lake : 2.255E+017  hours   (9.397E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       5.97e-010       1.94         1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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