ChemSpider 2D Image | N-[(7-Hydroxy-2-oxo-2H-chromen-4-yl)acetyl]-beta-alanine | C14H13NO6

N-[(7-Hydroxy-2-oxo-2H-chromen-4-yl)acetyl]-β-alanine

  • Molecular FormulaC14H13NO6
  • Average mass291.256 Da
  • Monoisotopic mass291.074280 Da
  • ChemSpider ID4552953

More details:

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

N-[(7-Hydroxy-2-oxo-2H-chromen-4-yl)acetyl]-β-alanin [German] [ACD/IUPAC Name]
N-[(7-Hydroxy-2-oxo-2H-chromen-4-yl)acetyl]-β-alanine [ACD/IUPAC Name]
N-[2-(7-Hydroxy-2-oxo-2H-chromén-4-yl)acétyl]-β-alanine [French] [ACD/IUPAC Name]
β-Alanine, N-[2-(7-hydroxy-2-oxo-2H-1-benzopyran-4-yl)acetyl]- [ACD/Index Name]
3-(2-(7-hydroxy-2-oxo-2H-chromen-4-yl)acetamido)propanoic acid
3-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]propanoic acid
3-[2-(7-HYDROXY-2-OXO-2H-CHROMEN-4-YL)ACETAMIDO]PROPANOIC ACID
3-[2-(7-HYDROXY-2-OXOCHROMEN-4-YL)ACETAMIDO]PROPANOIC ACID
858768-51-1 [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: 684.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.5±3.0 kJ/mol
    Flash Point: 367.8±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 70.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.56
    ACD/LogD (pH 5.5): -0.64
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.60
    ACD/LogD (pH 7.4): -2.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 113 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 65.9±3.0 dyne/cm
    Molar Volume: 201.2±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) =  -0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-013  (Modified Grain method)
    Subcooled liquid VP: 9.36E-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):  7.827e+004
       log Kow used: -0.20 (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
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.218E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.20  (KowWin est)
  Log Kaw used:  -18.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1817
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0625  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2872  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7405
   Biowin6 (MITI Non-Linear Model):   0.6791
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4257
 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):  1.25E-008 Pa (9.36E-011 mm Hg)
  Log Koa (Koawin est  ): 18.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  240 
       Octanol/air (Koa) model:  1.02E+006 
   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 =  75.1620 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.708 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  83.14
      Log Koc:  1.920 

 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: -0.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.679E+017  hours   (1.116E+016 days)
    Half-Life from Model Lake : 2.922E+018  hours   (1.218E+017 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       1.32e-009       1.27         1000       
   Water     38.7            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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