ChemSpider 2D Image | 3-(2-Methoxyphenyl)propanoic acid | C10H12O3

3-(2-Methoxyphenyl)propanoic acid

  • Molecular FormulaC10H12O3
  • Average mass180.201 Da
  • Monoisotopic mass180.078644 Da
  • ChemSpider ID72837

More details:






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

3-(2-Methoxyphenyl)propanoic acid [ACD/IUPAC Name]
3-(2-Methoxyphenyl)propansäure [German] [ACD/IUPAC Name]
Acide 3-(2-méthoxyphényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 2-methoxy- [ACD/Index Name]
1929-29-9 [RN]
228-738-0 [EINECS]
25173-35-7 [RN]
2-Methoxybenzenepropanoic acid
2-Methoxyhydrocinnamic acid
3-(2-Methoxy-phenyl)-propionic acid
More...

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

65230_FLUKA [DBID]
M23500_ALDRICH [DBID]
Maybridge1_000611 [DBID]
MFCD00002772 [DBID]
MFCD00014026 [DBID]
NSC46646 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 305.0±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 119.4±14.4 °C
Index of Refraction: 1.531
Molar Refractivity: 48.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 3.59
ACD/KOC (pH 5.5): 50.11
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 157.4±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000235  (Modified Grain method)
    Subcooled liquid VP: 0.000982 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):  1300
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1161.6 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 :   3.47E-009  atm-m3/mole
   Group Method:   7.05E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.286E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -6.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9210
   Biowin2 (Non-Linear Model)     :   0.9805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0326  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9819  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5794
   Biowin6 (MITI Non-Linear Model):   0.6423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6438
 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):  0.131 Pa (0.000982 mm Hg)
  Log Koa (Koawin est  ): 9.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E-005 
       Octanol/air (Koa) model:  0.000406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000827 
       Mackay model           :  0.00183 
       Octanol/air (Koa) model:  0.0314 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.5588 E-12 cm3/molecule-sec
      Half-Life =     0.362 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.342 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.09
      Log Koc:  1.545 

 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: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.115E+005  hours   (4645 days)
    Half-Life from Model Lake : 1.216E+006  hours   (5.068E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.111           8.69         1000       
   Water     20.6            360          1000       
   Soil      79.1            720          1000       
   Sediment  0.118           3.24e+003    0          
     Persistence Time: 682 hr




                    

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