ChemSpider 2D Image | 4-Butoxyphenyl 4-hexylbenzoate | C23H30O3

4-Butoxyphenyl 4-hexylbenzoate

  • Molecular FormulaC23H30O3
  • Average mass354.483 Da
  • Monoisotopic mass354.219482 Da
  • ChemSpider ID15064479

More details:

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

4-Butoxyphenyl 4-hexylbenzoate [ACD/IUPAC Name]
4-Butoxyphenyl-4-hexylbenzoat [German] [ACD/IUPAC Name]
4-Hexylbenzoate de 4-butoxyphényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hexyl-, 4-butoxyphenyl ester [ACD/Index Name]
38454-21-6 [RN]
4-BUTOXYPHENYL-4-HEXYLBENZOATE
4-n-butyloxyphenyl-4-n-hexylbenzoate
4-N-BUTYLOXYPHENYL4-N-HEXYLBENZOATE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 479.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 206.7±21.4 °C
Index of Refraction: 1.530
Molar Refractivity: 106.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 8.42
ACD/LogD (pH 5.5): 7.53
ACD/BCF (pH 5.5): 308903.19
ACD/KOC (pH 5.5): 295929.69
ACD/LogD (pH 7.4): 7.53
ACD/BCF (pH 7.4): 308903.19
ACD/KOC (pH 7.4): 295929.69
Polar Surface Area: 36 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 345.2±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) =  7.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-008  (Modified Grain method)
    Subcooled liquid VP: 1.06E-006 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):  0.001874
       log Kow used: 7.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0008165 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.08E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.085E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.60  (KowWin est)
  Log Kaw used:  -3.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1564
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0197  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1120  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5533
   Biowin6 (MITI Non-Linear Model):   0.4856
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3119
 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):  0.000141 Pa (1.06E-006 mm Hg)
  Log Koa (Koawin est  ): 11.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  0.0296 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.434 
       Mackay model           :  0.629 
       Octanol/air (Koa) model:  0.703 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.2606 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.269 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.735E+005
      Log Koc:  5.437 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.494E-002  L/mol-sec
  Kb Half-Life at pH 8:     107.049  days   
  Kb Half-Life at pH 7:       2.931  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.485 (BCF = 305.8)
       log Kow used: 7.60 (estimated)

 Volatilization from Water:
    Henry LC:  8.08E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      138.3  hours   (5.765 days)
    Half-Life from Model Lake :       1667  hours   (69.46 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.199           6.54         1000       
   Water     3.77            360          1000       
   Soil      29.9            720          1000       
   Sediment  66.1            3.24e+003    0          
     Persistence Time: 1.28e+003 hr

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