ChemSpider 2D Image | N-(4-Methoxyphenyl)anthranilic acid | C14H13NO3

N-(4-Methoxyphenyl)anthranilic acid

  • Molecular FormulaC14H13NO3
  • Average mass243.258 Da
  • Monoisotopic mass243.089539 Da
  • ChemSpider ID175719

More details:

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

13501-67-2 [RN]
2-(4-Methoxy-phenylamino)-benzoic a; cid
2-[(4-Methoxyphenyl)amino]benzoesäure [German] [ACD/IUPAC Name]
2-[(4-Methoxyphenyl)amino]benzoic acid [ACD/IUPAC Name]
Acide 2-[(4-méthoxyphényl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(4-methoxyphenyl)amino]- [ACD/Index Name]
N-(4-Methoxyphenyl)anthranilic acid
[13501-67-2] [RN]
2-((4-methoxyphenyl)amino)benzoic acid
2-((4-Methoxyphenyl)amino)benzoicacid
More...

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

BRN 0654162 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 417.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 206.2±24.6 °C
Index of Refraction: 1.641
Molar Refractivity: 69.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 36.20
ACD/KOC (pH 5.5): 166.77
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 1.33
ACD/KOC (pH 7.4): 6.12
Polar Surface Area: 59 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 192.0±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-007  (Modified Grain method)
    Subcooled liquid VP: 9.08E-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):  5.876
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6586 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 :   1.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.462E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -10.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7068
   Biowin2 (Non-Linear Model)     :   0.9104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5564  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4733  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4691
   Biowin6 (MITI Non-Linear Model):   0.2738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1588
 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):  0.00121 Pa (9.08E-006 mm Hg)
  Log Koa (Koawin est  ): 14.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00248 
       Octanol/air (Koa) model:  87.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0822 
       Mackay model           :  0.165 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.3856 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.704 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  120.1
      Log Koc:  2.080 

 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: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.305E+008  hours   (3.044E+007 days)
    Half-Life from Model Lake : 7.969E+009  hours   (3.321E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       9.79e-006       1.41         1000       
   Water     10.5            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  4.55            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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