ChemSpider 2D Image | 3-({[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)benzoic acid | C19H15NO6

3-({[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)benzoic acid

  • Molecular FormulaC19H15NO6
  • Average mass353.326 Da
  • Monoisotopic mass353.089935 Da
  • ChemSpider ID1050843

More details:

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

3-({[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)benzoesäure [German] [ACD/IUPAC Name]
3-({[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)benzoic acid [ACD/IUPAC Name]
Acide 3-({2-[(4-méthyl-2-oxo-2H-chromén-7-yl)oxy]acétyl}amino)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[2-[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]acetyl]amino]- [ACD/Index Name]
3-(2-((4-methyl-2-oxo-2H-chromen-7-yl)oxy)acetamido)benzoic acid
3-[2-(4-Methyl-2-oxo-2H-chromen-7-yloxy)-acetylamino]-benzoic acid
3-{2-[(4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY]ACETAMIDO}BENZOIC ACID
3-{2-[(4-METHYL-2-OXOCHROMEN-7-YL)OXY]ACETAMIDO}BENZOIC ACID
461029-53-8 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 690.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.2±3.0 kJ/mol
    Flash Point: 371.2±31.5 °C
    Index of Refraction: 1.660
    Molar Refractivity: 91.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 5.08
    ACD/KOC (pH 5.5): 43.40
    ACD/LogD (pH 7.4): 0.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.40
    Polar Surface Area: 102 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 65.4±3.0 dyne/cm
    Molar Volume: 249.1±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-013  (Modified Grain method)
    Subcooled liquid VP: 4.89E-011 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):  25.14
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.517 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.275E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -15.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2724
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5341  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8572  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8171
   Biowin6 (MITI Non-Linear Model):   0.6777
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0885
 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):  6.52E-009 Pa (4.89E-011 mm Hg)
  Log Koa (Koawin est  ): 18.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  460 
       Octanol/air (Koa) model:  4.71E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.5821 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.154 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.15
      Log Koc:  1.935 

 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: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.431E+014  hours   (5.963E+012 days)
    Half-Life from Model Lake : 1.561E+015  hours   (6.505E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       1.98e-006       1.37         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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