ChemSpider 2D Image | Anthranilic acid | C7H7NO2

Anthranilic acid

  • Molecular FormulaC7H7NO2
  • Average mass137.136 Da
  • Monoisotopic mass137.047684 Da
  • ChemSpider ID222

More details:



Featured data source



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

118-92-3 [RN]
215-310-3 [EINECS]
2-Aminobenzoesäure [German] [ACD/IUPAC Name]
2-amino-Benzoic acid
2-Aminobenzoic acid [ACD/IUPAC Name]
4-14-00-01004 [Beilstein]
Acide 2-aminobenzoïque [French] [ACD/IUPAC Name]
aminobenzoic acid [USP]
Anthranilic acid [Wiki]
Benzoic acid, 2-amino- [ACD/Index Name]
More...

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

10678_FLUKA [DBID]
10680_FLUKA [DBID]
304557_SIGMA [DBID]
A89855_ALDRICH [DBID]
AI3-02408 [DBID]
AIDS020028 [DBID]
AIDS-020028 [DBID]
bmse000067 [DBID]
BRN 0471803 [DBID]
C00108 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1462 (estimated with error: 89) NIST Spectra mainlib_332970, replib_228167, replib_44606, replib_220796
    • Retention Index (Normal Alkane):

      2997 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; End time: 10 min; Start time: 3 min; CAS no: 118923; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Parada, F.; Duque, C., Studies on the aroma of pinuela fruit pulp (Bromelia plumieri): Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors, J. Hi. Res. Chromatogr., 21(10), 1998, 577-581.) NIST Spectra nist ri
      3021 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; End time: 10 min; Start time: 3 min; CAS no: 118923; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Parada, F.; Duque, C., Studies on the aroma of pinuela fruit pulp (Bromelia plumieri): Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors, J. Hi. Res. Chromatogr., 21(10), 1998, 577-581.) NIST Spectra nist ri
    • Retention Index (Linear):

      1413.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 118923; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 311.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 142.4±23.2 °C
Index of Refraction: 1.637
Molar Refractivity: 37.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.21
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.51
ACD/LogD (pH 7.4): -1.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 104.2±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) =  1.36
    Log Kow (Exper. database match) =  1.21
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-005  (Modified Grain method)
    MP  (exp database):  146.5 deg C
    Subcooled liquid VP: 0.0013 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):  7970
       log Kow used: 1.21 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3500 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2736.1 mg/L
    Wat Sol (Exper. database match) =  3500.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-011  atm-m3/mole
   Group Method:   1.86E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.716E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (exp database)
  Log Kaw used:  -8.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6254
   Biowin2 (Non-Linear Model)     :   0.8287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8490  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5563
   Biowin6 (MITI Non-Linear Model):   0.5660
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4421
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.173 Pa (0.0013 mm Hg)
  Log Koa (Koawin est  ): 10.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  0.00254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000625 
       Mackay model           :  0.00138 
       Octanol/air (Koa) model:  0.169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.3784 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.179 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.001 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.21 (expkow database)

 Volatilization from Water:
    Henry LC:  1.86E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.686E+007  hours   (1.536E+006 days)
    Half-Life from Model Lake : 4.021E+008  hours   (1.676E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000407        6.36         1000       
   Water     32.6            360          1000       
   Soil      67.3            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 624 hr




                    

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