ChemSpider 2D Image | Hexyl vanillate | C14H20O4

Hexyl vanillate

  • Molecular FormulaC14H20O4
  • Average mass252.306 Da
  • Monoisotopic mass252.136154 Da
  • ChemSpider ID113983

More details:






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

4-Hydroxy-3-méthoxybenzoate d'hexyle [French] [ACD/IUPAC Name]
4-Hydroxy-3-methoxybenzoic acid hexyl ester
84375-71-3 [RN]
Benzoic acid, 4-hydroxy-3-methoxy-, hexyl ester [ACD/Index Name]
Hexyl 4-hydroxy-3-methoxybenzoate [ACD/IUPAC Name]
Hexyl vanillate
Hexyl-4-hydroxy-3-methoxybenzoat [German] [ACD/IUPAC Name]
90147-19-6 [RN]
N-HEXYL VANILLATE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 371.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 133.0±15.8 °C
Index of Refraction: 1.512
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 429.59
ACD/KOC (pH 5.5): 2667.73
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 380.57
ACD/KOC (pH 7.4): 2363.31
Polar Surface Area: 56 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 232.3±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-006  (Modified Grain method)
    Subcooled liquid VP: 3.06E-005 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):  5.11
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.81E-010  atm-m3/mole
   Group Method:   9.74E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.475E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -7.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1578
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0784  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0986  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8373
   Biowin6 (MITI Non-Linear Model):   0.8855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6335
 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):  0.00408 Pa (3.06E-005 mm Hg)
  Log Koa (Koawin est  ): 11.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000735 
       Octanol/air (Koa) model:  0.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0259 
       Mackay model           :  0.0556 
       Octanol/air (Koa) model:  0.912 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.6822 E-12 cm3/molecule-sec
      Half-Life =     0.605 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0407 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1947
      Log Koc:  3.289 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.114E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.410  years  
  Kb Half-Life at pH 7:      24.099  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.593 (BCF = 392.1)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.548E+004  hours   (3978 days)
    Half-Life from Model Lake : 1.042E+006  hours   (4.341E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.145           14.5         1000       
   Water     16.2            360          1000       
   Soil      79.9            720          1000       
   Sediment  3.81            3.24e+003    0          
     Persistence Time: 749 hr




                    

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