ChemSpider 2D Image | 2-[(2-Chlorophenyl)amino]-5-methoxybenzoic acid | C14H12ClNO3

2-[(2-Chlorophenyl)amino]-5-methoxybenzoic acid

  • Molecular FormulaC14H12ClNO3
  • Average mass277.703 Da
  • Monoisotopic mass277.050568 Da
  • ChemSpider ID254152

More details:

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

2-[(2-Chlorophenyl)amino]-5-methoxybenzoic acid [ACD/IUPAC Name]
2-[(2-Chlorphenyl)amino]-5-methoxybenzoesäure [German] [ACD/IUPAC Name]
Acide 2-[(2-chlorophényl)amino]-5-méthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(2-chlorophenyl)amino]-5-methoxy- [ACD/Index Name]
2-((2-Chlorophenyl)amino)-5-methoxybenzoic acid
2-(2-chloroanilino)-5-methoxybenzoic acid
56980-11-1 [RN]
57419-49-5 [RN]
AC1L68ZP
AC1Q3RVF
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-333/13050078 [DBID]
NSC148912 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 419.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 207.6±28.7 °C
    Index of Refraction: 1.647
    Molar Refractivity: 74.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.46
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 45.49
    ACD/KOC (pH 5.5): 152.30
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 3.22
    ACD/KOC (pH 7.4): 10.79
    Polar Surface Area: 59 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 204.0±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-007  (Modified Grain method)
    Subcooled liquid VP: 3.18E-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):  1.06
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.84905 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 :   9.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.482E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -10.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5079
   Biowin2 (Non-Linear Model)     :   0.4535
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2737  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2582  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3646
   Biowin6 (MITI Non-Linear Model):   0.0904
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1480
 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):  0.000424 Pa (3.18E-006 mm Hg)
  Log Koa (Koawin est  ): 15.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00708 
       Octanol/air (Koa) model:  526 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.204 
       Mackay model           :  0.361 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.0790 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.409 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.6
      Log Koc:  2.298 

 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: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  9.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.053E+009  hours   (4.385E+007 days)
    Half-Life from Model Lake : 1.148E+010  hours   (4.784E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       7.7e-006        2.82         1000       
   Water     8.56            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  16.1            8.1e+003     0          
     Persistence Time: 2.18e+003 hr

    Click to predict properties on the Chemicalize site


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