• Molecular FormulaC11H14O2
  • Average mass178.228 Da
  • Monoisotopic mass178.099380 Da
  • ChemSpider ID70605

More details:

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

(4-Isopropylphenyl)acetic acid [ACD/IUPAC Name]
(4-Isopropylphenyl)essigsäure [German] [ACD/IUPAC Name]
Acide (4-isopropylphényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-(1-methylethyl)- [ACD/Index Name]
(4-Isopropyl-phenyl)acetic acid
(4-Isopropyl-phenyl)-acetic acid
[4-(propan-2-yl)phenyl]acetic acid
2-(4-isopropylphenyl)acetic acid

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

AI3-12008 [DBID]
AIDS017622 [DBID]
AIDS-017622 [DBID]
MFCD00041035 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar L05071
      36/37/38 Alfa Aesar L05071
      H315-H319-H335 Alfa Aesar L05071
      IRRITANT Alfa Aesar L05071
      IRRITANT Matrix Scientific 007472
      Irritant SynQuest 2721-1-Y8, 65508
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L05071
      Warning Alfa Aesar L05071
      WARNING: Irritates skin & eyes, may injure liver, kidney Alfa Aesar L05071
  • Gas Chromatography
    • Retention Index (Kovats):

      1497 (estimated with error: 51) NIST Spectra mainlib_136427
      1514 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 4476282; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP (100-120 mesh); Data type: Kovats RI; Authors: Macek, J.; Smolkova-Keulemansova, E., Correlation of the chromatographic retention of some phenylacetic and phenylpropionic acid derivatives with molecular structure, J. Chromatogr., 333, 1985, 309-317.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 295.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 192.1±13.9 °C
Index of Refraction: 1.530
Molar Refractivity: 51.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 5.48
ACD/KOC (pH 5.5): 55.37
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 166.9±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000432  (Modified Grain method)
    Subcooled liquid VP: 0.00159 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):  479.9
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  354.44 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 :   8.60E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.111E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -5.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8447
   Biowin2 (Non-Linear Model)     :   0.9068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0202  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8391  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3313
   Biowin6 (MITI Non-Linear Model):   0.3041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2788
 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):  0.212 Pa (0.00159 mm Hg)
  Log Koa (Koawin est  ): 8.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-005 
       Octanol/air (Koa) model:  5.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000511 
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  0.00422 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2660 E-12 cm3/molecule-sec
      Half-Life =     1.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  129.3
      Log Koc:  2.112 

 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: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  8.6E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9090  hours   (378.8 days)
    Half-Life from Model Lake : 9.928E+004  hours   (4137 days)

 Removal In Wastewater Treatment:
    Total removal:               4.80  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       0.873           31.1         1000       
   Water     20.5            360          1000       
   Soil      78.4            720          1000       
   Sediment  0.274           3.24e+003    0          
     Persistence Time: 611 hr


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