ChemSpider 2D Image | 4-(p-Tolyl)butanoic acid | C11H14O2

4-(p-Tolyl)butanoic acid

  • Molecular FormulaC11H14O2
  • Average mass178.228 Da
  • Monoisotopic mass178.099380 Da
  • ChemSpider ID70651

More details:

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

4-(4-Methylphenyl)butanoic acid [ACD/IUPAC Name]
4-(4-Methylphenyl)butansäure [German] [ACD/IUPAC Name]
4-(para-Tolyl)-butyric acid
4-(p-Tolyl)butanoic acid
4521-22-6 [RN]
4-Methylbenzenebutanoic acid
Acide 4-(4-méthylphényl)butanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 4-methyl- [ACD/Index Name]
[4521-22-6] [RN]
224-848-8 [EINECS]
More...

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

MFCD00021786 [DBID]
CCRIS 4693 [DBID]
NSC57013 [DBID]
TimTec1_001579 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 308.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 205.4±14.4 °C
Index of Refraction: 1.532
Molar Refractivity: 51.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 12.20
ACD/KOC (pH 5.5): 123.22
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.97
Polar Surface Area: 37 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 166.2±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000225  (Modified Grain method)
    Subcooled liquid VP: 0.00101 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):  202.1
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  211.49 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:   1.31E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.611E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -5.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.774
      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)    :   0.4805
   Biowin6 (MITI Non-Linear Model):   0.5093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1996
 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):  0.135 Pa (0.00101 mm Hg)
  Log Koa (Koawin est  ): 8.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-005 
       Octanol/air (Koa) model:  0.000146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000804 
       Mackay model           :  0.00178 
       Octanol/air (Koa) model:  0.0115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2810 E-12 cm3/molecule-sec
      Half-Life =     1.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.484 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.3
      Log Koc:  2.159 

 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: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.967E+004  hours   (2486 days)
    Half-Life from Model Lake :  6.51E+005  hours   (2.713E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.2             25           1000       
   Water     17.2            360          1000       
   Soil      82              720          1000       
   Sediment  0.533           3.24e+003    0          
     Persistence Time: 730 hr

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