ChemSpider 2D Image | 13427114 | C14H5Cl6NO3

13427114

  • Molecular FormulaC14H5Cl6NO3
  • Average mass447.912 Da
  • Monoisotopic mass444.840057 Da
  • ChemSpider ID48292

More details:






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

13427114
2',3,3',4,5,6-hexachlorophthalanilic acid
2',3,3'4,5,6-Hexachlorophthalanilic acid
2,3,4,5-Tetrachlor-6-[(2,3-dichlorphenyl)carbamoyl]benzoesäure [German] [ACD/IUPAC Name]
2,3,4,5-Tetrachloro-6-[(2,3-dichlorophenyl)carbamoyl]benzoic acid [ACD/IUPAC Name]
2,3,4,5-Tetrachloro-6-[[(2,3-dichlorophenyl)amino]carbonyl]benzoic acid
2,3,4,5-Tetrachloro-6-{[(2,3-dichlorophenyl)amino]carbonyl}benzoic acid
3,4,5,6-Tetrachloro-N-(2,3-dichlorophenyl)phthalamic acid
76280-91-6 [RN]
Acide 2,3,4,5-tétrachloro-6-[(2,3-dichlorophényl)carbamoyl]benzoïque [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHL1AXQ9DY [DBID]
UNII:CHL1AXQ9DY [DBID]
UNII-CHL1AXQ9DY [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 525.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 271.7±30.1 °C
Index of Refraction: 1.696
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 25.64
ACD/KOC (pH 5.5): 45.67
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 24.54
ACD/KOC (pH 7.4): 43.71
Polar Surface Area: 66 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 67.6±3.0 dyne/cm
Molar Volume: 252.5±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-012  (Modified Grain method)
    MP  (exp database):  198.5 deg C
    Subcooled liquid VP: 3.69E-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):  0.1259
       log Kow used: 4.78 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  14 mg/L (26 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01994 mg/L
    Wat Sol (Exper. database match) =  14.00
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.565E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -12.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1732
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0034  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4226  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0551
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1661
 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):  4.92E-008 Pa (3.69E-010 mm Hg)
  Log Koa (Koawin est  ): 17.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61 
       Octanol/air (Koa) model:  8.89E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0907 E-12 cm3/molecule-sec
      Half-Life =     3.461 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.529 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    :  676.8
      Log Koc:  2.830 

 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: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.045E+011  hours   (1.269E+010 days)
    Half-Life from Model Lake : 3.321E+012  hours   (1.384E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       6.51e-006       83.1         1000       
   Water     3.24            4.32e+003    1000       
   Soil      87.2            8.64e+003    1000       
   Sediment  9.56            3.89e+004    0          
     Persistence Time: 9e+003 hr




                    

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