ChemSpider 2D Image | N-{[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-beta-alanine | C15H15NO6

N-{[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-β-alanine

  • Molecular FormulaC15H15NO6
  • Average mass305.283 Da
  • Monoisotopic mass305.089935 Da
  • ChemSpider ID1270466

More details:

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

307525-72-0 [RN]
N-[2-[(4-Methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]acetyl]-β-alanine
N-{[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-β-alanin [German] [ACD/IUPAC Name]
N-{[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-β-alanine [ACD/IUPAC Name]
N-{2-[(4-Méthyl-2-oxo-2H-chromén-7-yl)oxy]acétyl}-β-alanine [French] [ACD/IUPAC Name]
β-Alanine, N-[2-[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]acetyl]- [ACD/Index Name]
3-({2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)propanoic acid
3-(2-((4-methyl-2-oxo-2H-chromen-7-yl)oxy)acetamido)propanoic acid
3-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid
3-[2-(4-Methyl-2-oxo-2H-chromen-7-yloxy)-acetylamino]-propionic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 652.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.0±3.0 kJ/mol
    Flash Point: 348.3±31.5 °C
    Index of Refraction: 1.578
    Molar Refractivity: 74.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.06
    ACD/LogD (pH 5.5): -0.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.76
    ACD/LogD (pH 7.4): -2.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 102 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 225.7±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-011  (Modified Grain method)
    Subcooled liquid VP: 1.86E-009 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):  2170
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19612 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.925E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -15.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1911
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9170  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3044  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8302
   Biowin6 (MITI Non-Linear Model):   0.7683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4434
 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):  2.48E-007 Pa (1.86E-009 mm Hg)
  Log Koa (Koawin est  ): 16.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.1 
       Octanol/air (Koa) model:  2.83E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.2665 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.908 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.88
      Log Koc:  1.543 

 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: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.82E+013  hours   (2.842E+012 days)
    Half-Life from Model Lake :  7.44E+014  hours   (3.1E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.52e-007       1.32         1000       
   Water     35.7            360          1000       
   Soil      64.2            720          1000       
   Sediment  0.0697          3.24e+003    0          
     Persistence Time: 602 hr

    Click to predict properties on the Chemicalize site


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