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ChemSpider 2D Image | 2-Methoxytetradecanoic acid | C15H30O3

2-Methoxytetradecanoic acid

  • Molecular FormulaC15H30O3
  • Average mass258.397 Da
  • Monoisotopic mass258.219482 Da
  • ChemSpider ID531605

More details:

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

2-Methoxytetradecanoic acid [ACD/IUPAC Name]
2-Methoxytetradecansäure [German] [ACD/IUPAC Name]
Acide 2-méthoxytétradécanoïque [French] [ACD/IUPAC Name]
Tetradecanoic acid, 2-methoxy- [ACD/Index Name]
2-Methoxy tetradecanoic acid
2-Methoxymyristic acid
2-methoxytetra-decanoic acid
2-methoxy-tetradecanoic acid
340156-63-0 [RN]

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

AIDS171978 [DBID]
AIDS-171978 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 374.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 68.3±6.0 kJ/mol
Flash Point: 126.8±13.9 °C
Index of Refraction: 1.452
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 128.37
ACD/KOC (pH 5.5): 329.54
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 3.33
ACD/KOC (pH 7.4): 8.54
Polar Surface Area: 47 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 277.5±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000116 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):  2.146
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.535E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -4.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4583
   Biowin2 (Non-Linear Model)     :   0.1675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2824  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1198  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6197
   Biowin6 (MITI Non-Linear Model):   0.6807
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4088
 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):  0.0155 Pa (0.000116 mm Hg)
  Log Koa (Koawin est  ): 9.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000194 
       Octanol/air (Koa) model:  0.00061 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00696 
       Mackay model           :  0.0153 
       Octanol/air (Koa) model:  0.0465 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7130 E-12 cm3/molecule-sec
      Half-Life =     0.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  175.3
      Log Koc:  2.244 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      693.7  hours   (28.9 days)
    Half-Life from Model Lake :       7702  hours   (320.9 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.1             9.26         1000       
   Water     20.5            208          1000       
   Soil      58.8            416          1000       
   Sediment  19.6            1.87e+003    0          
     Persistence Time: 348 hr

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