ChemSpider 2D Image | Methyl 2-({[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)benzoate | C20H17NO6

Methyl 2-({[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)benzoate

  • Molecular FormulaC20H17NO6
  • Average mass367.352 Da
  • Monoisotopic mass367.105591 Da
  • ChemSpider ID1279011

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

2-({2-[(4-Méthyl-2-oxo-2H-chromén-7-yl)oxy]acétyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[2-[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]acetyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-({[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)benzoate [ACD/IUPAC Name]
Methyl-2-({[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)benzoat [German] [ACD/IUPAC Name]
2-[2-(4-Methyl-2-oxo-2H-chromen-7-yloxy)-acetylamino]-benzoic acid methyl ester
303122-50-1 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
methyl 2-(2-((4-methyl-2-oxo-2H-chromen-7-yl)oxy)acetamido)benzoate
methyl 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoate
methyl 2-[2-(4-methyl-2-oxochromen-7-yloxy)acetylamino]benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00556316 [DBID]
CBDivE_012219 [DBID]
ZINC01782109 [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: 637.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 339.2±31.5 °C
    Index of Refraction: 1.623
    Molar Refractivity: 96.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 187.82
    ACD/KOC (pH 5.5): 1476.20
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 187.82
    ACD/KOC (pH 7.4): 1476.19
    Polar Surface Area: 91 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 274.5±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-012  (Modified Grain method)
    Subcooled liquid VP: 3.55E-010 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):  4.784
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.977 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.394E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -12.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2631
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5554  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0582  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7425
   Biowin6 (MITI Non-Linear Model):   0.5888
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0848
 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):  4.73E-008 Pa (3.55E-010 mm Hg)
  Log Koa (Koawin est  ): 16.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  63.4 
       Octanol/air (Koa) model:  8.09E+003 
   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 =  59.8815 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.143 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    :  470.5
      Log Koc:  2.673 

 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 = 2.011 (BCF = 102.6)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.562E+011  hours   (1.901E+010 days)
    Half-Life from Model Lake : 4.976E+012  hours   (2.073E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       7.55e-005       1.37         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.88            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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