ChemSpider 2D Image | 2-[(4-Butyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid | C16H18O5

2-[(4-Butyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid

  • Molecular FormulaC16H18O5
  • Average mass290.311 Da
  • Monoisotopic mass290.115417 Da
  • ChemSpider ID2174119

More details:






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

2-[(4-Butyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid [ACD/IUPAC Name]
2-[(4-Butyl-2-oxo-2H-chromen-7-yl)oxy]propansäure [German] [ACD/IUPAC Name]
Acide 2-[(4-butyl-2-oxo-2H-chromén-7-yl)oxy]propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-[(4-butyl-2-oxo-2H-1-benzopyran-7-yl)oxy]- [ACD/Index Name]
(2R)-2-(4-butyl-2-oxochromen-7-yl)oxypropanoic acid
2-((4-butyl-2-oxo-2H-chromen-7-yl)oxy)propanoic acid
2-(4-Butyl-2-oxo-2H-chromen-7-yloxy)-propionic acid
2-(4-butyl-2-oxochromen-7-yl)oxypropanoic acid
2-[(4-BUTYL-2-OXOCHROMEN-7-YL)OXY]PROPANOIC ACID
428503-46-2 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 478.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 176.7±22.2 °C
    Index of Refraction: 1.551
    Molar Refractivity: 75.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 0.61
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.20
    ACD/LogD (pH 7.4): -0.65
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 73 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 237.7±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) =  3.29
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  454.25  (Adapted Stein & Brown method)
        Melting Pt (deg C):  180.77  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.21E-009  (Modified Grain method)
        Subcooled liquid VP: 3.85E-007 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):  54.19
           log Kow used: 3.29 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  33.714 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.05E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.492E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.29  (KowWin est)
      Log Kaw used:  -8.367  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.657
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0965
       Biowin2 (Non-Linear Model)     :   0.9995
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.3026  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.3896  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6978
       Biowin6 (MITI Non-Linear Model):   0.6603
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4482
     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):  5.13E-005 Pa (3.85E-007 mm Hg)
      Log Koa (Koawin est  ): 11.657
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0584 
           Octanol/air (Koa) model:  0.111 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.679 
           Mackay model           :  0.824 
           Octanol/air (Koa) model:  0.899 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  64.7064 E-12 cm3/molecule-sec
          Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.984 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): 0.751 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  174.3
          Log Koc:  2.241 
    
     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: 3.29 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.501E+006  hours   (3.959E+005 days)
        Half-Life from Model Lake : 1.036E+008  hours   (4.319E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               9.07  percent
        Total biodegradation:        0.15  percent
        Total sludge adsorption:     8.91  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       0.0111          1.34         1000       
       Water     18.9            208          1000       
       Soil      80.7            416          1000       
       Sediment  0.389           1.87e+003    0          
         Persistence Time: 450 hr
    
    
    
    
                        

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