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Search term: OQDPNIQCFQXYFQ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-{[(2-Oxo-4-phenyl-2H-chromen-7-yl)oxy]acetyl}-beta-alanine | C20H17NO6

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

  • Molecular FormulaC20H17NO6
  • Average mass367.352 Da
  • Monoisotopic mass367.105591 Da
  • ChemSpider ID1268121

More details:

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

N-{[(2-Oxo-4-phenyl-2H-chromen-7-yl)oxy]acetyl}-β-alanin [German] [ACD/IUPAC Name]
N-{[(2-Oxo-4-phenyl-2H-chromen-7-yl)oxy]acetyl}-β-alanine [ACD/IUPAC Name]
N-{2-[(2-Oxo-4-phényl-2H-chromén-7-yl)oxy]acétyl}-β-alanine [French] [ACD/IUPAC Name]
β-Alanine, N-[2-[(2-oxo-4-phenyl-2H-1-benzopyran-7-yl)oxy]acetyl]- [ACD/Index Name]
270596-12-8 [RN]
3-(2-((2-oxo-4-phenyl-2H-chromen-7-yl)oxy)acetamido)propanoic acid
3-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid
3-[2-(2-Oxo-4-phenyl-2H-chromen-7-yloxy)-acetylamino]-propionic acid
3-[2-(2-oxo-4-phenylchromen-7-yloxy)acetylamino]propanoic acid
3-{2-[(2-OXO-4-PHENYL-2H-CHROMEN-7-YL)OXY]ACETAMIDO}PROPANOIC 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: 703.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 108.1±3.0 kJ/mol
    Flash Point: 379.4±32.9 °C
    Index of Refraction: 1.618
    Molar Refractivity: 94.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 1.25
    ACD/BCF (pH 5.5): 2.46
    ACD/KOC (pH 5.5): 26.89
    ACD/LogD (pH 7.4): -0.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 102 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 269.9±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-014  (Modified Grain method)
    Subcooled liquid VP: 2.43E-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):  408.3
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1122.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.180E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -16.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2897
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8018  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2197  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6862
   Biowin6 (MITI Non-Linear Model):   0.4970
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2640
 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):  3.24E-009 Pa (2.43E-011 mm Hg)
  Log Koa (Koawin est  ): 18.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  926 
       Octanol/air (Koa) model:  2.55E+005 
   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 =  68.9637 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.861 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 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    :  813.4
      Log Koc:  2.910 

 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: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.616E+015  hours   (1.09E+014 days)
    Half-Life from Model Lake : 2.854E+016  hours   (1.189E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       6.36e-007       0.844        1000       
   Water     32.1            360          1000       
   Soil      67.9            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 629 hr

    Click to predict properties on the Chemicalize site


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