ChemSpider 2D Image | 3-(5-Isopropyl-2-methylphenyl)propanoic acid | C13H18O2

3-(5-Isopropyl-2-methylphenyl)propanoic acid

  • Molecular FormulaC13H18O2
  • Average mass206.281 Da
  • Monoisotopic mass206.130676 Da
  • ChemSpider ID2029829

More details:

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

3-(5-Isopropyl-2-methylphenyl)propanoic acid [ACD/IUPAC Name]
3-(5-Isopropyl-2-methylphenyl)propansäure [German] [ACD/IUPAC Name]
Acide 3-(5-isopropyl-2-méthylphényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 2-methyl-5-(1-methylethyl)- [ACD/Index Name]
3-(2-methyl-5-propan-2-ylphenyl)propanoic acid
3-(5-isopropyl-2-methylphenyl)propanoic acid (en)p-Cymene-2-propionic acid (en)
4389-71-3 [RN]
AC1MCOAM
AGN-PC-0KKGBG
AKOS004903814
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 325.3±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 59.9±3.0 kJ/mol
    Flash Point: 222.3±14.4 °C
    Index of Refraction: 1.523
    Molar Refractivity: 61.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 84.70
    ACD/KOC (pH 5.5): 479.25
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 1.34
    ACD/KOC (pH 7.4): 7.61
    Polar Surface Area: 37 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 38.7±3.0 dyne/cm
    Molar Volume: 199.7±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000373 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):  21.92
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.534 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 :   1.26E-007  atm-m3/mole
   Group Method:   2.13E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.656E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -5.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8860
   Biowin2 (Non-Linear Model)     :   0.9208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8834  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3305
   Biowin6 (MITI Non-Linear Model):   0.2648
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0285
 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):  0.0497 Pa (0.000373 mm Hg)
  Log Koa (Koawin est  ): 9.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03E-005 
       Octanol/air (Koa) model:  0.000929 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00217 
       Mackay model           :  0.0048 
       Octanol/air (Koa) model:  0.0692 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0319 E-12 cm3/molecule-sec
      Half-Life =     0.562 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  394.3
      Log Koc:  2.596 

 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: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.948E+004  hours   (1645 days)
    Half-Life from Model Lake : 4.308E+005  hours   (1.795E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.265           13.5         1000       
   Water     17.1            360          1000       
   Soil      78.6            720          1000       
   Sediment  4.1             3.24e+003    0          
     Persistence Time: 700 hr

    Click to predict properties on the Chemicalize site


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