ChemSpider 2D Image | 4-Pentylphenyl 4-hexyloxybenzoate | C24H32O3

4-Pentylphenyl 4-hexyloxybenzoate

  • Molecular FormulaC24H32O3
  • Average mass368.509 Da
  • Monoisotopic mass368.235138 Da
  • ChemSpider ID148703

More details:

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

253-933-2 [EINECS]
38444-15-4 [RN]
4-(Hexyloxy)benzoate de 4-pentylphényle [French] [ACD/IUPAC Name]
4-hexyloxybenzoic acid-4'-(n-pentyl)phenol ester
4-Pentylphenyl 4-(hexyloxy)benzoate [ACD/IUPAC Name]
4-Pentylphenyl 4-hexyloxybenzoate
4-Pentylphenyl-4-(hexyloxy)benzoat [German] [ACD/IUPAC Name]
Benzoic acid, 4-(hexyloxy)-, 4-pentylphenyl ester [ACD/Index Name]
486-93-1 [RN]
4-HEXYLOXYBENZOIC ACID-4'-(N-PENTYL)PHENYL ESTER
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 491.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 212.4±21.4 °C
Index of Refraction: 1.527
Molar Refractivity: 111.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 9.00
ACD/LogD (pH 5.5): 8.15
ACD/BCF (pH 5.5): 922886.81
ACD/KOC (pH 5.5): 647771.56
ACD/LogD (pH 7.4): 8.15
ACD/BCF (pH 7.4): 922886.81
ACD/KOC (pH 7.4): 647771.56
Polar Surface Area: 36 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 361.7±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) =  8.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-008  (Modified Grain method)
    Subcooled liquid VP: 5.47E-007 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):  0.0005864
       log Kow used: 8.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00024648 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.497E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.09  (KowWin est)
  Log Kaw used:  -3.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1497
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9887  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0917  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5610
   Biowin6 (MITI Non-Linear Model):   0.4918
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2860
 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):  7.29E-005 Pa (5.47E-007 mm Hg)
  Log Koa (Koawin est  ): 11.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0411 
       Octanol/air (Koa) model:  0.069 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.598 
       Mackay model           :  0.767 
       Octanol/air (Koa) model:  0.847 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6235 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.682 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.044E+005
      Log Koc:  5.703 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.119E-002  L/mol-sec
  Kb Half-Life at pH 8:     156.705  days   
  Kb Half-Life at pH 7:       4.290  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.813 (BCF = 64.95)
       log Kow used: 8.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        107  hours   (4.458 days)
    Half-Life from Model Lake :       1328  hours   (55.34 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.175           5.88         1000       
   Water     3.67            360          1000       
   Soil      30.1            720          1000       
   Sediment  66.1            3.24e+003    0          
     Persistence Time: 1.29e+003 hr

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