ChemSpider 2D Image | 14-Methoxy-14-oxotetradecanoic acid | C15H28O4

14-Methoxy-14-oxotetradecanoic acid

  • Molecular FormulaC15H28O4
  • Average mass272.380 Da
  • Monoisotopic mass272.198761 Da
  • ChemSpider ID492701

More details:

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

14-Methoxy-14-oxotetradecanoic acid [ACD/IUPAC Name]
14-Methoxy-14-oxotetradecansäure [German] [ACD/IUPAC Name]
Acide 14-méthoxy-14-oxotétradécanoïque [French] [ACD/IUPAC Name]
Tetradecanedioic acid, monomethyl ester [ACD/Index Name]
50515-99-6 [RN]
MFCD00267537
monomethyl tetradecanedioate
Tetradecanedioic acid methyl ester
Tetradecanedioic acid monomethyl ester
tetradecanedioicacidmethylester

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

Density: 1.0±0.1 g/cm3
Boiling Point: 384.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 69.5±6.0 kJ/mol
Flash Point: 130.8±13.9 °C
Index of Refraction: 1.458
Molar Refractivity: 74.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 120.51
ACD/KOC (pH 5.5): 638.12
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 1.93
ACD/KOC (pH 7.4): 10.24
Polar Surface Area: 64 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 274.2±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-006  (Modified Grain method)
    Subcooled liquid VP: 3.65E-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):  2.228
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7362 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-008  atm-m3/mole
   Group Method:   5.11E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.855E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -5.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8647
   Biowin2 (Non-Linear Model)     :   0.9794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1020  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0693  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0201
   Biowin6 (MITI Non-Linear Model):   0.9682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4270
 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):  0.00487 Pa (3.65E-005 mm Hg)
  Log Koa (Koawin est  ): 10.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000616 
       Octanol/air (Koa) model:  0.0219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0218 
       Mackay model           :  0.047 
       Octanol/air (Koa) model:  0.636 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0858 E-12 cm3/molecule-sec
      Half-Life =     0.665 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  272.9
      Log Koc:  2.436 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.016E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.000  days   
  Kb Half-Life at pH 7:       7.283  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.891E+005  hours   (7879 days)
    Half-Life from Model Lake : 2.063E+006  hours   (8.596E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.0723          16           1000       
   Water     12.9            360          1000       
   Soil      71.3            720          1000       
   Sediment  15.7            3.24e+003    0          
     Persistence Time: 878 hr

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