ChemSpider 2D Image | 3-Hydroxy-4-(4-methoxyphenoxy)butanoic acid | C11H14O5

3-Hydroxy-4-(4-methoxyphenoxy)butanoic acid

  • Molecular FormulaC11H14O5
  • Average mass226.226 Da
  • Monoisotopic mass226.084122 Da
  • ChemSpider ID4995084

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

3-Hydroxy-4-(4-methoxyphenoxy)butanoic acid [ACD/IUPAC Name]
3-Hydroxy-4-(4-methoxyphenoxy)butansäure [German] [ACD/IUPAC Name]
887684-84-6 [RN]
Acide 3-hydroxy-4-(4-méthoxyphénoxy)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 3-hydroxy-4-(4-methoxyphenoxy)- [ACD/Index Name]
3-Hydroxy-4-(4-methoxyphenoxy)butyric acid
3-Hydroxy-4-(4-methoxyphenoxy)-butyric acid
3-Hydroxy-4-(4-methoxy-phenoxy)-butyric acid
3-hydroxy-4-(4-methoxy-phenoxy)-butyricacid
AC1O6539
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 13318611 [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: 451.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 178.7±20.8 °C
    Index of Refraction: 1.543
    Molar Refractivity: 56.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.82
    ACD/LogD (pH 5.5): -0.49
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.83
    ACD/LogD (pH 7.4): -2.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 179.5±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.33E-008  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  4.788e+004
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.04E-015  atm-m3/mole
   Group Method:   1.25E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.800E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -12.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1351
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1076  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1906  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8533
   Biowin6 (MITI Non-Linear Model):   0.8847
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9365
 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):  0.00016 Pa (1.2E-006 mm Hg)
  Log Koa (Koawin est  ): 13.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  4.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.404 
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2328 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.357 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.502 (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: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.045E+009  hours   (2.935E+008 days)
    Half-Life from Model Lake : 7.685E+010  hours   (3.202E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.05e-006       6.72         1000       
   Water     35.7            360          1000       
   Soil      64.2            720          1000       
   Sediment  0.0697          3.24e+003    0          
     Persistence Time: 602 hr

    Click to predict properties on the Chemicalize site


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