ChemSpider 2D Image | Decyl 4-hydroxybenzoate | C17H26O3

Decyl 4-hydroxybenzoate

  • Molecular FormulaC17H26O3
  • Average mass278.387 Da
  • Monoisotopic mass278.188202 Da
  • ChemSpider ID45872

More details:

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

4-Hydroxybenzoate de décyle [French] [ACD/IUPAC Name]
69679-30-7 [RN]
Benzoic acid, 4-hydroxy-, decyl ester [ACD/Index Name]
Decyl 4-hydroxybenzoate [ACD/IUPAC Name]
Decyl-4-hydroxybenzoat [German] [ACD/IUPAC Name]
[69679-30-7] [RN]
4-Hydroxybenzoic acid decyl ester
Benzoic acid, p-hydroxy-, decyl ester
decyl paraben (decyl 4-hydroxybenzoate)
decylparaben(decyl4-hydroxybenzoate)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 4748062 [DBID]
CCRIS 4693 [DBID]
NSC309819 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 396.4±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 156.3±13.2 °C
    Index of Refraction: 1.507
    Molar Refractivity: 81.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 6.65
    ACD/LogD (pH 5.5): 6.38
    ACD/BCF (pH 5.5): 41380.89
    ACD/KOC (pH 5.5): 70154.11
    ACD/LogD (pH 7.4): 6.32
    ACD/BCF (pH 7.4): 36000.48
    ACD/KOC (pH 7.4): 61032.55
    Polar Surface Area: 47 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 274.3±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.69E-007  (Modified Grain method)
    Subcooled liquid VP: 7.86E-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):  0.2061
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-008  atm-m3/mole
   Group Method:   4.77E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.367E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -5.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0134
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0789  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9838  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7699
   Biowin6 (MITI Non-Linear Model):   0.8568
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5435
 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):  0.00105 Pa (7.86E-006 mm Hg)
  Log Koa (Koawin est  ): 12.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00286 
       Octanol/air (Koa) model:  0.341 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0937 
       Mackay model           :  0.186 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9591 E-12 cm3/molecule-sec
      Half-Life =     0.446 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.357 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.14 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.101E+004
      Log Koc:  4.492 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.272E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.665  years  
  Kb Half-Life at pH 7:      96.648  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.741 (BCF = 550.5)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.048E+004  hours   (853.4 days)
    Half-Life from Model Lake : 2.236E+005  hours   (9316 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       0.211           10.7         1000       
   Water     4.93            360          1000       
   Soil      37.8            720          1000       
   Sediment  57.1            3.24e+003    0          
     Persistence Time: 1.25e+003 hr

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