ChemSpider 2D Image | 4-Butylbenzoic acid | C11H14O2

4-Butylbenzoic acid

  • Molecular FormulaC11H14O2
  • Average mass178.228 Da
  • Monoisotopic mass178.099380 Da
  • ChemSpider ID79969

More details:

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

20651-71-2 [RN]
243-940-9 [EINECS]
25651-71-2 [RN]
4-Butylbenzoesäure [German] [ACD/IUPAC Name]
4-Butylbenzoic acid [ACD/IUPAC Name]
4-n-butyl benzoic acid
Acide 4-butylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-butyl- [ACD/Index Name]
p-Butyl benzoic acid
[20651-71-2] [RN]
More...

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

2044046 [DBID]
MFCD00002571 [DBID]
230626_ALDRICH [DBID]
CCRIS 4693 [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: 300.2±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 141.6±16.7 °C
Index of Refraction: 1.532
Molar Refractivity: 52.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 25.27
ACD/KOC (pH 5.5): 163.93
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.88
Polar Surface Area: 37 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 167.8±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) =  3.89
    Log Kow (Exper. database match) =  3.97
       Exper. Ref:  Hansch,C et al. (1995)

 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):  0.000188  (Modified Grain method)
    MP  (exp database):  100-113 deg C
    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):  22.86
       log Kow used: 3.97 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.897 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 :   2.80E-007  atm-m3/mole
   Group Method:   1.51E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.929E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (exp database)
  Log Kaw used:  -4.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0027
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1167  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7989  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6353
   Biowin6 (MITI Non-Linear Model):   0.7426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2528
 Ready Biodegradability Prediction:   YES

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  ): 8.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-005 
       Octanol/air (Koa) model:  0.0002 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000804 
       Mackay model           :  0.00178 
       Octanol/air (Koa) model:  0.0157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1920 E-12 cm3/molecule-sec
      Half-Life =     1.727 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.729 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    :  154.3
      Log Koc:  2.188 

 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: 3.97 (expkow database)

 Volatilization from Water:
    Henry LC:  1.51E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5178  hours   (215.7 days)
    Half-Life from Model Lake :  5.66E+004  hours   (2358 days)

 Removal In Wastewater Treatment:
    Total removal:              28.72  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       1.23            41.4         1000       
   Water     19.5            360          1000       
   Soil      76.9            720          1000       
   Sediment  2.33            3.24e+003    0          
     Persistence Time: 607 hr

Click to predict properties on the Chemicalize site


Advertisement