ChemSpider 2D Image | AG6542800 | C14H11Cl2NO3

AG6542800

  • Molecular FormulaC14H11Cl2NO3
  • Average mass312.148 Da
  • Monoisotopic mass311.011597 Da
  • ChemSpider ID104192

More details:

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

[2-(2,6-Dichloro-4-hydroxy-phenylamino)phenyl]acetic acid
{2-[(2,6-Dichlor-4-hydroxyphenyl)amino]phenyl}essigsäure [German] [ACD/IUPAC Name]
{2-[(2,6-Dichloro-4-hydroxyphenyl)amino]phenyl}acetic acid [ACD/IUPAC Name]
2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetic acid
200-835-2 [EINECS]
4-hydroxy Diclofenac
4'-Hydroxy Diclofenac
4'-hydroxydiclofenac
64118-84-9 [RN]
Acide {2-[(2,6-dichloro-4-hydroxyphényl)amino]phényl}acétique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4198042 [DBID]
NJF5O599EF [DBID]
BRN 4198042 [DBID]
H3661_SIGMA [DBID]
UNII:NJF5O599EF [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 432.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 215.5±28.7 °C
    Index of Refraction: 1.690
    Molar Refractivity: 78.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.56
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 52.67
    ACD/KOC (pH 5.5): 250.82
    ACD/LogD (pH 7.4): 1.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.90
    Polar Surface Area: 70 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 66.3±3.0 dyne/cm
    Molar Volume: 205.2±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) =  3.18
    Log Kow (Exper. database match) =  3.70
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.17E-010  (Modified Grain method)
    Subcooled liquid VP: 4.78E-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):  17.91
       log Kow used: 3.70 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.874E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (exp database)
  Log Kaw used:  -13.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2435
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3073  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3150  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1229
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6732
 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):  6.37E-006 Pa (4.78E-008 mm Hg)
  Log Koa (Koawin est  ): 17.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.471 
       Octanol/air (Koa) model:  6.11E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.5273 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.715 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1350
      Log Koc:  3.130 

 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: 3.70 (expkow database)

 Volatilization from Water:
    Henry LC:  4.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.098E+012  hours   (8.743E+010 days)
    Half-Life from Model Lake : 2.289E+013  hours   (9.537E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       9e-008          1.43         1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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