ChemSpider 2D Image | 4-(2-Hydroxy-4-methoxyphenyl)-4-oxobutanoic acid | C11H12O5

4-(2-Hydroxy-4-methoxyphenyl)-4-oxobutanoic acid

  • Molecular FormulaC11H12O5
  • Average mass224.210 Da
  • Monoisotopic mass224.068466 Da
  • ChemSpider ID222779

More details:

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

4-(2-Hydroxy-4-methoxyphenyl)-4-oxobutanoic acid [ACD/IUPAC Name]
4-(2-Hydroxy-4-methoxyphenyl)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-(2-hydroxy-4-méthoxyphényl)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 2-hydroxy-4-methoxy-γ-oxo- [ACD/Index Name]
14617-02-8 [RN]
17336-59-3 [RN]
3vi2
4-(2-hydroxy-4-methoxyphenyl)-4-oxobutanoicacid
4-(2-Hydroxy-4-methoxy-phenyl)-4-oxo-butyric acid
AC1L5POC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC78012 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 465.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 185.9±19.4 °C
    Index of Refraction: 1.565
    Molar Refractivity: 55.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.78
    ACD/LogD (pH 5.5): 0.67
    ACD/BCF (pH 5.5): 1.08
    ACD/KOC (pH 5.5): 18.54
    ACD/LogD (pH 7.4): -1.35
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 84 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 171.0±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-007  (Modified Grain method)
    Subcooled liquid VP: 4.37E-006 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):  9016
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1119e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-013  atm-m3/mole
   Group Method:   1.51E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.970E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -10.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9680
   Biowin2 (Non-Linear Model)     :   0.9598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0441  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0044  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7274
   Biowin6 (MITI Non-Linear Model):   0.7448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5758
 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):  0.000583 Pa (4.37E-006 mm Hg)
  Log Koa (Koawin est  ): 12.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00515 
       Octanol/air (Koa) model:  0.505 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.157 
       Mackay model           :  0.292 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.0832 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.224 (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: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.167E+009  hours   (4.864E+007 days)
    Half-Life from Model Lake : 1.274E+010  hours   (5.306E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       1.83e-005       1.25         1000       
   Water     25.2            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.0733          3.24e+003    0          
     Persistence Time: 687 hr

    Click to predict properties on the Chemicalize site


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