ChemSpider 2D Image | Methyl 4-(decyloxy)benzoate | C18H28O3

Methyl 4-(decyloxy)benzoate

  • Molecular FormulaC18H28O3
  • Average mass292.413 Da
  • Monoisotopic mass292.203857 Da
  • ChemSpider ID2811932

More details:

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

4-(Décyloxy)benzoate de méthyle [French] [ACD/IUPAC Name]
62443-10-1 [RN]
Benzoic acid, 4-(decyloxy)-, methyl ester [ACD/Index Name]
Methyl 4-(decyloxy)benzoate [ACD/IUPAC Name]
METHYL 4-N-DECYLOXYBENZOATE
Methyl-4-(decyloxy)benzoat [German] [ACD/IUPAC Name]
MFCD00026537 [MDL number]
4-Decyloxy-benzoic acid methyl ester
AC1MTG1R
AGN-PC-0KWQ46
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1254/0057301 [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: 391.8±15.0 °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: 165.3±15.0 °C
Index of Refraction: 1.488
Molar Refractivity: 86.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.05
ACD/LogD (pH 5.5): 6.61
ACD/BCF (pH 5.5): 62000.83
ACD/KOC (pH 5.5): 93751.70
ACD/LogD (pH 7.4): 6.61
ACD/BCF (pH 7.4): 62000.83
ACD/KOC (pH 7.4): 93751.70
Polar Surface Area: 36 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 299.9±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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.77E-006  (Modified Grain method)
    Subcooled liquid VP: 6.14E-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):  0.05348
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-005  atm-m3/mole
   Group Method:   3.15E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.310E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -2.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0229
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9334  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0010  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8596
   Biowin6 (MITI Non-Linear Model):   0.9036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5613
 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):  0.00819 Pa (6.14E-005 mm Hg)
  Log Koa (Koawin est  ): 9.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000366 
       Octanol/air (Koa) model:  0.000489 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0131 
       Mackay model           :  0.0285 
       Octanol/air (Koa) model:  0.0376 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9494 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.363E+004
      Log Koc:  4.134 

 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 = 2.673 (BCF = 471.3)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.000315 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.923  hours
    Half-Life from Model Lake :      197.1  hours   (8.212 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.26  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.423           9.18         1000       
   Water     5.55            360          1000       
   Soil      34.7            720          1000       
   Sediment  59.3            3.24e+003    0          
     Persistence Time: 1e+003 hr

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