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Search term: DCOPUUMXTXDBNB (Found by InChIKey (skeleton match))

ChemSpider 2D Image | {2-[(2,6-Dichlorophenyl)amino]phenyl}acetate | C14H10Cl2NO2

{2-[(2,6-Dichlorophenyl)amino]phenyl}acetate

  • Molecular FormulaC14H10Cl2NO2
  • Average mass295.141 Da
  • Monoisotopic mass294.009399 Da
  • ChemSpider ID2924
  • Charge - Charge


More details:






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

{2-[(2,6-Dichlorophenyl)amino]phenyl}acetate [ACD/IUPAC Name]
{2-[(2,6-Dichlorophényl)amino]phényl}acétate [French] [ACD/IUPAC Name]
{2-[(2,6-Dichlorphenyl)amino]phenyl}acetat [German] [ACD/IUPAC Name]
2-(2-(2,6-dichlorophenylamino)phenyl)acetate
Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-, ion(1-) [ACD/Index Name]
Diclofenac sodium [JAN] [JP15] [USAN] [USP]
diclofenac(1-)

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

ZINC00001281 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 412.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 203.0±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 68.41
ACD/KOC (pH 5.5): 297.70
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 1.17
ACD/KOC (pH 7.4): 5.07
Polar Surface Area: 52 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.02
    Log Kow (Exper. database match) =  4.51
       Exper. Ref:  Avdeef,A (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-008  (Modified Grain method)
    Subcooled liquid VP: 2.18E-006 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):  4.518
       log Kow used: 4.51 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.37 mg/L (25 deg C)
        Exper. Ref:  FINI,A ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.887 mg/L
    Wat Sol (Exper. database match) =  2.37
       Exper. Ref:  FINI,A ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.296E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (exp database)
  Log Kaw used:  -9.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1353
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2863  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1313
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8493
 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):  0.000291 Pa (2.18E-006 mm Hg)
  Log Koa (Koawin est  ): 14.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0103 
       Octanol/air (Koa) model:  41.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.272 
       Mackay model           :  0.452 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.8610 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.362 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  833.3
      Log Koc:  2.921 

 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: 4.51 (expkow database)

 Volatilization from Water:
    Henry LC:  4.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.13E+008  hours   (8.876E+006 days)
    Half-Life from Model Lake : 2.324E+009  hours   (9.682E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       4.81e-005       1.56         1000       
   Water     9.98            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  7.66            8.1e+003     0          
     Persistence Time: 1.99e+003 hr




                    

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