ChemSpider 2D Image | 5951324 | C13H16O4

5951324

  • Molecular FormulaC13H16O4
  • Average mass236.264 Da
  • Monoisotopic mass236.104858 Da
  • ChemSpider ID8619532

More details:






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

15935-54-3 [RN]
2-[4-(2-Carboxypropyl)phenyl]propionic acid
3-[4-(1-Carboxyethyl)phenyl]-2-methylpropanoic acid [ACD/IUPAC Name]
3-[4-(1-Carboxyethyl)phenyl]-2-methylpropansäure [German] [ACD/IUPAC Name]
3-[4-(1-Carboxyethyl)phenyl]-2-methylpropionic acid
5951324
Acide 3-[4-(1-carboxyéthyl)phényl]-2-méthylpropanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-(1-carboxyethyl)-α-methyl- [ACD/Index Name]
CARBOXYIBUPROFEN
Ibuprofen Carboxylic Acid
More...

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

2RI5XR466K [DBID]
UNII:2RI5XR466K [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 416.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 219.7±19.7 °C
Index of Refraction: 1.552
Molar Refractivity: 62.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.21
ACD/LogD (pH 7.4): -2.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 195.0±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-007  (Modified Grain method)
    Subcooled liquid VP: 1.08E-005 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):  1453
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  210.34 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 :   8.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -10.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8898
   Biowin2 (Non-Linear Model)     :   0.8903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2566  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1409  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2891
   Biowin6 (MITI Non-Linear Model):   0.1872
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2998
 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):  0.00144 Pa (1.08E-005 mm Hg)
  Log Koa (Koawin est  ): 12.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00208 
       Octanol/air (Koa) model:  0.661 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.07 
       Mackay model           :  0.143 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.5985 E-12 cm3/molecule-sec
      Half-Life =     0.922 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1202
      Log Koc:  3.080 

 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: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.06E+009  hours   (4.417E+007 days)
    Half-Life from Model Lake : 1.156E+010  hours   (4.818E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       2.88e-005       22.1         1000       
   Water     22.9            208          1000       
   Soil      77              416          1000       
   Sediment  0.0711          1.87e+003    0          
     Persistence Time: 440 hr




                    

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