ChemSpider 2D Image | 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid | C10H12O4

2-Hydroxy-3-(4-methoxyphenyl)propanoic acid

  • Molecular FormulaC10H12O4
  • Average mass196.200 Da
  • Monoisotopic mass196.073563 Da
  • ChemSpider ID14060380

More details:

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

28030-15-1 [RN]
2-Hydroxy-3-(4-methoxyphenyl)propanoic acid [ACD/IUPAC Name]
2-Hydroxy-3-(4-methoxyphenyl)propansäure [German] [ACD/IUPAC Name]
Acide 2-hydroxy-3-(4-méthoxyphényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-hydroxy-4-methoxy- [ACD/Index Name]
2-Hydroxy-4'-methoxyphloretic acid
3-(p-methoxyphenyl)lactic acid
A-HYDROXY-4-METHOXY-BENZENEPROPANOIC ACID
BENZENEPROPANOIC ACID, A-HYDROXY-4-METHOXY-
Benzenepropanoic acid,a-hydroxy-4-methoxy-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.3±0.1 g/cm3
Boiling Point: 372.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 149.5±17.2 °C
Index of Refraction: 1.560
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): -1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 155.3±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.15E-007  (Modified Grain method)
    Subcooled liquid VP: 5.76E-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):  3.909e+004
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.239e+005 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 :   5.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.722E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -7.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0721
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1572  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0883  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5929
   Biowin6 (MITI Non-Linear Model):   0.6453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5847
 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):  0.000768 Pa (5.76E-006 mm Hg)
  Log Koa (Koawin est  ): 8.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00391 
       Octanol/air (Koa) model:  0.000153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.124 
       Mackay model           :  0.238 
       Octanol/air (Koa) model:  0.0121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1009 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.657 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.181 (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: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.513E+006  hours   (6.305E+004 days)
    Half-Life from Model Lake : 1.651E+007  hours   (6.878E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0136          7.31         1000       
   Water     33.4            360          1000       
   Soil      66.5            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 613 hr

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