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

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

  • Molecular FormulaC15H15NO6
  • Average mass305.283 Da
  • Monoisotopic mass305.089935 Da
  • ChemSpider ID2583440

More details:

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

Alanine, N-[2-[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]acetyl]- [ACD/Index Name]
N-{[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}alanin [German] [ACD/IUPAC Name]
N-{[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}alanine [ACD/IUPAC Name]
N-{2-[(4-Méthyl-2-oxo-2H-chromén-7-yl)oxy]acétyl}alanine [French] [ACD/IUPAC Name]
(2S)-2-[[2-(4-methyl-2-oxo-chromen-7-yl)oxyacetyl]amino]propanoic acid
2-(2-((4-methyl-2-oxo-2H-chromen-7-yl)oxy)acetamido)propanoic acid
2-[2-(4-methyl-2-oxochromen-7-yloxy)acetylamino]propanoic acid
2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid
2-{2-[(4-METHYL-2-OXOCHROMEN-7-YL)OXY]ACETAMIDO}PROPANOIC ACID
352429-54-0 [RN]
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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: 637.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.0±3.0 kJ/mol
    Flash Point: 339.5±31.5 °C
    Index of Refraction: 1.576
    Molar Refractivity: 74.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): -1.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.54
    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: 54.6±3.0 dyne/cm
    Molar Volume: 226.0±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) =  -0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-011  (Modified Grain method)
    Subcooled liquid VP: 3.64E-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):  1.58e+004
       log Kow used: -0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.000E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.16  (KowWin est)
  Log Kaw used:  -12.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7119
   Biowin2 (Non-Linear Model)     :   0.9345
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9665  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2175  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4812
   Biowin6 (MITI Non-Linear Model):   0.1907
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2235
 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):  4.85E-007 Pa (3.64E-009 mm Hg)
  Log Koa (Koawin est  ): 12.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18 
       Octanol/air (Koa) model:  0.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.2783 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.953 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.163E+010  hours   (2.568E+009 days)
    Half-Life from Model Lake : 6.723E+011  hours   (2.801E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000144        0.748        1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

    Click to predict properties on the Chemicalize site


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