ChemSpider 2D Image | 4-Hexylbenzoic acid | C13H18O2

4-Hexylbenzoic acid

  • Molecular FormulaC13H18O2
  • Average mass206.281 Da
  • Monoisotopic mass206.130676 Da
  • ChemSpider ID28510

More details:

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

21643-38-9 [RN]
244-490-6 [EINECS]
4-Hexylbenzoesäure [German] [ACD/IUPAC Name]
4-Hexylbenzoic acid [ACD/IUPAC Name]
4-n-Hexylbenzoic acid
Acide 4-hexylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-hexyl- [ACD/Index Name]
Benzoic acid, p-hexyl-
p-Hexylbenzoic acid
p-n-Hexylbenzoic acid
More...

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

359319_ALDRICH [DBID]
BRN 2046454 [DBID]
CCRIS 4693 [DBID]
Maybridge1_002028 [DBID]
NSC 172887 [DBID]
NSC172887 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 330.3±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 157.5±16.7 °C
Index of Refraction: 1.522
Molar Refractivity: 61.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 243.54
ACD/KOC (pH 5.5): 831.06
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 5.76
ACD/KOC (pH 7.4): 19.65
Polar Surface Area: 37 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 200.8±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000249 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):  2.777
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5515 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 :   4.93E-007  atm-m3/mole
   Group Method:   3.01E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.538E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -4.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9893
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0547  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7584  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6507
   Biowin6 (MITI Non-Linear Model):   0.7519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3048
 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):  0.0332 Pa (0.000249 mm Hg)
  Log Koa (Koawin est  ): 9.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E-005 
       Octanol/air (Koa) model:  0.000925 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00325 
       Mackay model           :  0.00718 
       Octanol/air (Koa) model:  0.0689 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0181 E-12 cm3/molecule-sec
      Half-Life =     1.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.233 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00522 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  524.8
      Log Koc:  2.720 

 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: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2795  hours   (116.5 days)
    Half-Life from Model Lake : 3.061E+004  hours   (1276 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       1.22            28.5         1000       
   Water     17.6            360          1000       
   Soil      65.7            720          1000       
   Sediment  15.5            3.24e+003    0          
     Persistence Time: 624 hr

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