ChemSpider 2D Image | onosmin A | C15H15NO2

onosmin A

  • Molecular FormulaC15H15NO2
  • Average mass241.285 Da
  • Monoisotopic mass241.110275 Da
  • ChemSpider ID9599881

More details:

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Natural Product Updates

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

2-[(4-Methylbenzyl)amino]benzoesäure [German] [ACD/IUPAC Name]
2-[(4-Methylbenzyl)amino]benzoic acid [ACD/IUPAC Name]
2-[[(4-Methylphenyl)methyl]amino]benzoic acid
57397-80-5 [RN]
Acide 2-[(4-méthylbenzyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(4-methylphenyl)methyl]amino]- [ACD/Index Name]
onosmin A
2-[(4-methylphenyl)methylamino]benzoic acid
  • Miscellaneous

    • Chemical Class:

      An aminobenzoic acid that is anthranilic acid in which one of the hydrogens of the amino group is replaced by a 4-methylbenzyl group. Isolated from <ital>Onosma hispida</ital>, it exhibits inhibitory activity against lipoxygenase. ChEBI CHEBI:66821
      An aminobenzoic acid that is anthranilic acid in which one of the hydrogens of the amino group is replaced by a 4-methylbenzyl group. Isolated from Onosma hispida, it exhibits inhibitory ; activity ag ainst lipoxygenase. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66821
      An aminobenzoic acid that is anthranilic acid in which one of the hydrogens of the amino group is replaced by a 4-methylbenzyl group. Isolated from Onosma hispida, it exhibits inhibitory activity agai nst lipoxygenase. ChEBI CHEBI:66821

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

Density: 1.2±0.1 g/cm3
Boiling Point: 421.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 209.0±25.4 °C
Index of Refraction: 1.647
Molar Refractivity: 72.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 83.82
ACD/KOC (pH 5.5): 314.59
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 2.88
ACD/KOC (pH 7.4): 10.80
Polar Surface Area: 49 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 198.4±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-007  (Modified Grain method)
    Subcooled liquid VP: 9.31E-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):  4.016
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5169 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 :   7.50E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.897E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -9.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6305
   Biowin2 (Non-Linear Model)     :   0.6626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5440  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3305  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2651
   Biowin6 (MITI Non-Linear Model):   0.1113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3187
 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):  0.00124 Pa (9.31E-006 mm Hg)
  Log Koa (Koawin est  ): 13.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00242 
       Octanol/air (Koa) model:  23.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0803 
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3388 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  378.6
      Log Koc:  2.578 

 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: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.213E+008  hours   (5.053E+006 days)
    Half-Life from Model Lake : 1.323E+009  hours   (5.512E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       5.71e-005       8.19         1000       
   Water     10.1            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  7.06            8.1e+003     0          
     Persistence Time: 1.98e+003 hr

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