ChemSpider 2D Image | CCA | C14H10ClNO4

CCA

  • Molecular FormulaC14H10ClNO4
  • Average mass291.686 Da
  • Monoisotopic mass291.029846 Da
  • ChemSpider ID3809

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

2-[(2-Carboxyphenyl)amino]-4-chlorbenzoesäure [German] [ACD/IUPAC Name]
2-[(2-Carboxyphenyl)amino]-4-chlorobenzoic acid [ACD/IUPAC Name]
5106
63329-53-3 [RN]
Acide 2-[(2-carboxyphényl)amino]-4-chlorobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(2-carboxyphenyl)amino]-4-chloro- [ACD/Index Name]
CCA
Lobenzarit
2-(2-carboxyanilino)-4-chlorobenzoic acid
2-[(2-carboxyphenyl)amino]-4-chloro-benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

915EE91P39 [DBID]
UNII:915EE91P39 [DBID]
UNII-915EE91P39 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 481.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 244.7±28.7 °C
Index of Refraction: 1.700
Molar Refractivity: 74.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.91
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 3.08
ACD/KOC (pH 5.5): 7.12
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.29
Polar Surface Area: 87 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 72.0±3.0 dyne/cm
Molar Volume: 192.5±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-009  (Modified Grain method)
    Subcooled liquid VP: 1.11E-007 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):  0.1786
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.288E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -13.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5462
   Biowin2 (Non-Linear Model)     :   0.4474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3888  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1687  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5043
   Biowin6 (MITI Non-Linear Model):   0.1666
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0191
 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):  1.48E-005 Pa (1.11E-007 mm Hg)
  Log Koa (Koawin est  ): 19.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  1E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.88 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.4783 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.373 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.911 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1378
      Log Koc:  3.139 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.174E+012  hours   (1.323E+011 days)
    Half-Life from Model Lake : 3.463E+013  hours   (1.443E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  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       1.64e-008       2.75         1000       
   Water     4.36            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  41.5            8.1e+003     0          
     Persistence Time: 3.04e+003 hr




                    

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