ChemSpider 2D Image | Methyl 4-(hexyloxy)benzoate | C14H20O3

Methyl 4-(hexyloxy)benzoate

  • Molecular FormulaC14H20O3
  • Average mass236.307 Da
  • Monoisotopic mass236.141251 Da
  • ChemSpider ID2813454

More details:

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

4-(Hexyloxy)benzoate de méthyle [French] [ACD/IUPAC Name]
50822-54-3 [RN]
Benzoic acid, 4-(hexyloxy)-, methyl ester [ACD/Index Name]
Methyl 4-(hexyloxy)benzoate [ACD/IUPAC Name]
Methyl-4-(hexyloxy)benzoat [German] [ACD/IUPAC Name]
1501-27-5 [RN]
4-Hexyloxy-benzoic acid methyl ester
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
METHYL 4-(HEXYLOXY)BENZOATE|METHYL 4-(HEXYLOXY)BENZOATE
methyl 4-hexoxybenzoate
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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: 331.9±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.5±3.0 kJ/mol
    Flash Point: 136.9±15.0 °C
    Index of Refraction: 1.492
    Molar Refractivity: 67.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.93
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1614.31
    ACD/KOC (pH 5.5): 6884.54
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1614.31
    ACD/KOC (pH 7.4): 6884.54
    Polar Surface Area: 36 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 34.7±3.0 dyne/cm
    Molar Volume: 233.9±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000301  (Modified Grain method)
    Subcooled liquid VP: 0.000878 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):  5.269
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8919 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-006  atm-m3/mole
   Group Method:   7.92E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.776E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -3.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0496
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0574  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0819  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8288
   Biowin6 (MITI Non-Linear Model):   0.8947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4573
 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):  0.117 Pa (0.000878 mm Hg)
  Log Koa (Koawin est  ): 7.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E-005 
       Octanol/air (Koa) model:  1.63E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000925 
       Mackay model           :  0.00205 
       Octanol/air (Koa) model:  0.0013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2972 E-12 cm3/molecule-sec
      Half-Life =     0.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.756 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1178
      Log Koc:  3.071 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.723E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.844  years  
  Kb Half-Life at pH 7:      28.438  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.661 (BCF = 457.9)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      12.93  hours
    Half-Life from Model Lake :        270  hours   (11.25 days)

 Removal In Wastewater Treatment:
    Total removal:              49.91  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    47.48  percent
    Total to Air:                1.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.17            11.5         1000       
   Water     19.8            360          1000       
   Soil      73.4            720          1000       
   Sediment  5.57            3.24e+003    0          
     Persistence Time: 471 hr

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