ChemSpider 2D Image | Lunularic acid | C15H14O4

Lunularic acid

  • Molecular FormulaC15H14O4
  • Average mass258.269 Da
  • Monoisotopic mass258.089203 Da
  • ChemSpider ID141785

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23255-59-6 [RN]
2-Hydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoesäure [German] [ACD/IUPAC Name]
2-Hydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoic acid [ACD/IUPAC Name]
6-(p-Hydroxyphenethyl)salicylic Acid
9ZQ3FYV21C
Acide 2-hydroxy-6-[2-(4-hydroxyphényl)éthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]- [ACD/Index Name]
Lunularic acid [Wiki]
2-Hydroxy-6-(2-(4-hydroxyphenyl)ethyl)benzoic acid
2-Hydroxy-6-(4-hydroxyphenethyl)benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C10268 [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: 453.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 242.0±23.8 °C
    Index of Refraction: 1.660
    Molar Refractivity: 71.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 1.39
    ACD/BCF (pH 5.5): 1.33
    ACD/KOC (pH 5.5): 6.27
    ACD/LogD (pH 7.4): 1.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.79
    Polar Surface Area: 78 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 66.0±3.0 dyne/cm
    Molar Volume: 192.3±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) =  3.75
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  445.96  (Adapted Stein & Brown method)
        Melting Pt (deg C):  187.36  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.32E-010  (Modified Grain method)
        Subcooled liquid VP: 2.16E-008 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):  50.42
           log Kow used: 3.75 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  12.492 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Phenols-acid
           Salicylic Acid-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.75E-013  atm-m3/mole
       Group Method:   2.39E-017  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.912E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.75  (KowWin est)
      Log Kaw used:  -11.145  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.895
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1424
       Biowin2 (Non-Linear Model)     :   0.9913
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6793  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4252  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3953
       Biowin6 (MITI Non-Linear Model):   0.2856
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3515
     Ready Biodegradability Prediction:   NO
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  2.88E-006 Pa (2.16E-008 mm Hg)
      Log Koa (Koawin est  ): 14.895
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.04 
           Octanol/air (Koa) model:  193 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.974 
           Mackay model           :  0.988 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  74.3642 E-12 cm3/molecule-sec
          Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.726 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4986
          Log Koc:  3.698 
    
     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: 3.75 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.75E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.377E+009  hours   (2.24E+008 days)
        Half-Life from Model Lake : 5.866E+010  hours   (2.444E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              20.08  percent
        Total biodegradation:        0.24  percent
        Total sludge adsorption:    19.84  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       6.74e-005       3.45         1000       
       Water     11.3            900          1000       
       Soil      87.3            1.8e+003     1000       
       Sediment  1.47            8.1e+003     0          
         Persistence Time: 1.86e+003 hr
    
    
    
    
                        

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