ChemSpider 2D Image | Ethyl 3-({[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)benzoate | C21H19NO6

Ethyl 3-({[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)benzoate

  • Molecular FormulaC21H19NO6
  • Average mass381.379 Da
  • Monoisotopic mass381.121246 Da
  • ChemSpider ID947611

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

3-({2-[(4-Méthyl-2-oxo-2H-chromén-7-yl)oxy]acétyl}amino)benzoate d'éthyle [French] [ACD/IUPAC Name]
300827-88-7 [RN]
Benzoic acid, 3-[[2-[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 3-({[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)benzoate [ACD/IUPAC Name]
Ethyl 3-[[2-[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]acetyl]amino]benzoate
Ethyl-3-({[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)benzoat [German] [ACD/IUPAC Name]
3-[2-(4-Methyl-2-oxo-2H-chromen-7-yloxy)-acetylamino]-benzoic acid ethyl ester
ethyl 3-(2-((4-methyl-2-oxo-2H-chromen-7-yl)oxy)acetamido)benzoate
ethyl 3-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoate
ethyl 3-[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 00570092 [DBID]
EU-0035431 [DBID]
NCGC00098214-01 [DBID]
ZINC00846854 [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: 642.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.9±3.0 kJ/mol
    Flash Point: 342.6±31.5 °C
    Index of Refraction: 1.614
    Molar Refractivity: 101.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 3.46
    ACD/BCF (pH 5.5): 250.17
    ACD/KOC (pH 5.5): 1812.44
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 250.17
    ACD/KOC (pH 7.4): 1812.43
    Polar Surface Area: 91 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 291.0±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-013  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  3.249
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9271 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.144E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -12.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2564
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5244  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0380  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7502
   Biowin6 (MITI Non-Linear Model):   0.5948
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0588
 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):  2.36E-008 Pa (1.77E-010 mm Hg)
  Log Koa (Koawin est  ): 16.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  127 
       Octanol/air (Koa) model:  7.66E+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 =  60.1426 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.134 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    :  850
      Log Koc:  2.929 

 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 = 2.085 (BCF = 121.7)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.497E+011  hours   (1.457E+010 days)
    Half-Life from Model Lake : 3.815E+012  hours   (1.589E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.000205        1.37         1000       
   Water     11.5            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.1             8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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