ChemSpider 2D Image | Methyl 4-(2-hydroxyphenyl)-2,4-dioxobutanoate | C11H10O5

Methyl 4-(2-hydroxyphenyl)-2,4-dioxobutanoate

  • Molecular FormulaC11H10O5
  • Average mass222.194 Da
  • Monoisotopic mass222.052826 Da
  • ChemSpider ID2746736

More details:






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

4-(2-Hydroxyphényl)-2,4-dioxobutanoate de méthyle [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 2-hydroxy-α,γ-dioxo-, methyl ester [ACD/Index Name]
Methyl 4-(2-hydroxyphenyl)-2,4-dioxobutanoate [ACD/IUPAC Name]
Methyl-4-(2-hydroxyphenyl)-2,4-dioxobutanoat [German] [ACD/IUPAC Name]
4-(2-Hydroxy-phenyl)-2,4-dioxo-butyric acid methyl ester
55386-79-3 [RN]
AC1MQSN0
AGN-PC-0KVKJM
AKOS000276330
MCULE-3809609595
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 366.7±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±3.0 kJ/mol
    Flash Point: 143.2±15.8 °C
    Index of Refraction: 1.548
    Molar Refractivity: 53.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.29
    ACD/LogD (pH 5.5): 1.45
    ACD/BCF (pH 5.5): 6.81
    ACD/KOC (pH 5.5): 124.08
    ACD/LogD (pH 7.4): 0.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.51
    Polar Surface Area: 81 Å2
    Polarizability: 21.4±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 169.5±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) =  0.18
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  350.86  (Adapted Stein & Brown method)
        Melting Pt (deg C):  123.63  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.49E-006  (Modified Grain method)
        Subcooled liquid VP: 3.35E-005 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):  8.924e+004
           log Kow used: 0.18 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5.8581e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.22E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.143E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.18  (KowWin est)
      Log Kaw used:  -9.302  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.482
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9386
       Biowin2 (Non-Linear Model)     :   0.9877
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8822  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7736  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6595
       Biowin6 (MITI Non-Linear Model):   0.6918
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2615
     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):  0.00447 Pa (3.35E-005 mm Hg)
      Log Koa (Koawin est  ): 9.482
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000672 
           Octanol/air (Koa) model:  0.000745 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0237 
           Mackay model           :  0.051 
           Octanol/air (Koa) model:  0.0562 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  31.2638 E-12 cm3/molecule-sec
          Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.105 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.0373 (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: 0.18 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.154E+007  hours   (2.981E+006 days)
        Half-Life from Model Lake : 7.804E+008  hours   (3.252E+007 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       0.000293        8.21         1000       
       Water     38.2            360          1000       
       Soil      61.7            720          1000       
       Sediment  0.0709          3.24e+003    0          
         Persistence Time: 584 hr
    
    
    
    
                        

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