ChemSpider 2D Image | 2-[4-(3-Methyl-2-buten-1-yl)phenyl]propanoic acid | C14H18O2

2-[4-(3-Methyl-2-buten-1-yl)phenyl]propanoic acid

  • Molecular FormulaC14H18O2
  • Average mass218.292 Da
  • Monoisotopic mass218.130676 Da
  • ChemSpider ID152881

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

2-[4-(3-Methyl-2-buten-1-yl)phenyl]propanoic acid [ACD/IUPAC Name]
2-[4-(3-Methyl-2-buten-1-yl)phenyl]propansäure [German] [ACD/IUPAC Name]
Acide 2-[4-(3-méthyl-2-butén-1-yl)phényl]propanoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-methyl-4-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
Benzeneacetic acid, α-methyl-4-(3-methyl-2-butenyl)-
2-(4-(3-methyl-2-butenyl)phenyl)propionic acid
2-(4-(3-methylbut-2-en-1-yl)phenyl)propanoic acid
2-[4-(3-methyl-2-butenyl)phenyl]propionic acid
2-[4-(3-Methylbut-2-en-1-yl)phenyl]propanoic acid
73318-89-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TA 60 [DBID]
TA-60 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 343.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 240.0±14.4 °C
Index of Refraction: 1.535
Molar Refractivity: 65.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 26.97
ACD/KOC (pH 5.5): 175.05
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.79
Polar Surface Area: 37 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 209.9±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000188 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):  22.65
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.648 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 :   2.09E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.982E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -5.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8256
   Biowin2 (Non-Linear Model)     :   0.8463
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9317  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7813  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2187
   Biowin6 (MITI Non-Linear Model):   0.1260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1257
 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):  0.0251 Pa (0.000188 mm Hg)
  Log Koa (Koawin est  ): 9.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00012 
       Octanol/air (Koa) model:  0.000455 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0043 
       Mackay model           :  0.00948 
       Octanol/air (Koa) model:  0.0351 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.0787 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.336 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00689 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  727.3
      Log Koc:  2.862 

 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: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4140  hours   (172.5 days)
    Half-Life from Model Lake : 4.529E+004  hours   (1887 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0505          0.516        1000       
   Water     23.3            360          1000       
   Soil      72.1            720          1000       
   Sediment  4.59            3.24e+003    0          
     Persistence Time: 483 hr

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