ChemSpider 2D Image | (9Z)-9-Octadecen-1-yl 2,4,6-trimethoxybenzoate | C28H46O5

(9Z)-9-Octadecen-1-yl 2,4,6-trimethoxybenzoate

  • Molecular FormulaC28H46O5
  • Average mass462.662 Da
  • Monoisotopic mass462.334534 Da
  • ChemSpider ID8429303

  • Double-bond stereo - Double-bond stereo

More details:

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

(9Z)-9-Octadecen-1-yl 2,4,6-trimethoxybenzoate [ACD/IUPAC Name]
(9Z)-9-Octadecen-1-yl-2,4,6-trimethoxybenzoat [German] [ACD/IUPAC Name]
2,4,6-Triméthoxybenzoate de (9Z)-9-octadécén-1-yle [French] [ACD/IUPAC Name]
Benzoic acid, 2,4,6-trimethoxy-, (9Z)-9-octadecen-1-yl ester [ACD/Index Name]
2,4,6-Trimethoxy-benzoic acid octadec-9-enyl ester

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

Density: 1.0±0.1 g/cm3
Boiling Point: 560.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 233.8±30.2 °C
Index of Refraction: 1.490
Molar Refractivity: 136.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 10.12
ACD/LogD (pH 5.5): 9.13
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2196545.25
ACD/LogD (pH 7.4): 9.13
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2196545.25
Polar Surface Area: 54 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 473.6±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) =  10.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-010  (Modified Grain method)
    Subcooled liquid VP: 1.75E-008 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):  2.389e-006
       log Kow used: 10.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0317e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.81E-007  atm-m3/mole
   Group Method:   8.68E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.377E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.20  (KowWin est)
  Log Kaw used:  -4.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2056
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4409  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9096  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0368
   Biowin6 (MITI Non-Linear Model):   0.9169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9579
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.33E-006 Pa (1.75E-008 mm Hg)
  Log Koa (Koawin est  ): 14.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29 
       Octanol/air (Koa) model:  122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 279.8842 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 287.4842 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.515 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.788 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   126.941 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    82.512 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.237E+006
      Log Koc:  6.627 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.498E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.466  years  
  Kb Half-Life at pH 7:      14.662  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 10.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.000868 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.646  hours
    Half-Life from Model Lake :      220.1  hours   (9.172 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00951         0.64         1000       
   Water     1.89            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.7            8.1e+003     0          
     Persistence Time: 3.12e+003 hr

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