ChemSpider 2D Image | 4-(Hexyloxy)phenyl-4-pentylbenzoat | C24H32O3

4-(Hexyloxy)phenyl-4-pentylbenzoat

  • Molecular FormulaC24H32O3
  • Average mass368.509 Da
  • Monoisotopic mass368.235138 Da
  • ChemSpider ID2341937

More details:






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

4-(Hexyloxy)phenyl 4-pentylbenzoate [ACD/IUPAC Name]
4-(Hexyloxy)phenyl-4-pentylbenzoat
4-(Hexyloxy)phenyl-4-pentylbenzoat [German] [ACD/IUPAC Name]
4-Pentylbenzoate de 4-(hexyloxy)phényle [French] [ACD/IUPAC Name]
50802-52-3 [RN]
Benzoic acid, 4-pentyl-, 4-(hexyloxy)phenyl ester [ACD/Index Name]
(4-hexoxyphenyl) 4-pentylbenzoate
[50802-52-3] [RN]
4'-Hexyloxyphenyl 4-pentylbenzoate
4-Hexyloxyphenyl 4-Pentylbenzoate
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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: 8.95
    ACD/LogD (pH 5.5): 8.14
    ACD/BCF (pH 5.5): 899643.75
    ACD/KOC (pH 5.5): 636051.88
    ACD/LogD (pH 7.4): 8.14
    ACD/BCF (pH 7.4): 899643.75
    ACD/KOC (pH 7.4): 636051.88
    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 =  40.6736 E-12 cm3/molecule-sec
          Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.156 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 :  7.425E-002  L/mol-sec
      Kb Half-Life at pH 8:     108.039  days   
      Kb Half-Life at pH 7:       2.958  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       0.184           6.31         1000       
       Water     3.67            360          1000       
       Soil      30.2            720          1000       
       Sediment  66              3.24e+003    0          
         Persistence Time: 1.29e+003 hr
    
    
    
    
                        

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