ChemSpider 2D Image | Methyl 4-methoxyoctadecanoate | C20H40O3

Methyl 4-methoxyoctadecanoate

  • Molecular FormulaC20H40O3
  • Average mass328.530 Da
  • Monoisotopic mass328.297760 Da
  • ChemSpider ID506609

More details:

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

4-Méthoxyoctadécanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-methoxyoctadecanoate [ACD/IUPAC Name]
Methyl-4-methoxyoctadecanoat [German] [ACD/IUPAC Name]
Octadecanoic acid, 4-methoxy-, methyl ester [ACD/Index Name]
41015-55-8 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 401.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 144.5±15.5 °C
Index of Refraction: 1.445
Molar Refractivity: 98.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 7.66
ACD/LogD (pH 5.5): 7.88
ACD/BCF (pH 5.5): 571446.63
ACD/KOC (pH 5.5): 459636.03
ACD/LogD (pH 7.4): 7.88
ACD/BCF (pH 7.4): 571446.63
ACD/KOC (pH 7.4): 459636.03
Polar Surface Area: 36 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 368.9±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) =  7.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-005  (Modified Grain method)
    Subcooled liquid VP: 5.6E-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):  0.004058
       log Kow used: 7.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011709 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-004  atm-m3/mole
   Group Method:   7.73E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.236E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.39  (KowWin est)
  Log Kaw used:  -2.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5264
   Biowin2 (Non-Linear Model)     :   0.6979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9030  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8620  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7717
   Biowin6 (MITI Non-Linear Model):   0.8558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4182
 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):  0.00747 Pa (5.6E-005 mm Hg)
  Log Koa (Koawin est  ): 9.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000402 
       Octanol/air (Koa) model:  0.000771 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0143 
       Mackay model           :  0.0311 
       Octanol/air (Koa) model:  0.0581 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.9927 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.292 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0227 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.063E+004
      Log Koc:  4.027 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.773 (BCF = 593.4)
       log Kow used: 7.39 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      15.58  hours
    Half-Life from Model Lake :      321.9  hours   (13.41 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.236           6.58         1000       
   Water     3.93            360          1000       
   Soil      28.5            720          1000       
   Sediment  67.4            3.24e+003    0          
     Persistence Time: 1.22e+003 hr

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