ChemSpider 2D Image | 1-Methoxyhexadecane | C17H36O

1-Methoxyhexadecane

  • Molecular FormulaC17H36O
  • Average mass256.467 Da
  • Monoisotopic mass256.276611 Da
  • ChemSpider ID472185

More details:

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

1-Methoxyhexadecan [German] [ACD/IUPAC Name]
1-Methoxyhexadecane [ACD/IUPAC Name]
1-Méthoxyhexadécane [French] [ACD/IUPAC Name]
Hexadecane, 1-methoxy- [ACD/Index Name]
Methyl hexadecyl ether
7307-53-1 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 313.8±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 124.9±6.3 °C
Index of Refraction: 1.436
Molar Refractivity: 82.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.89
ACD/LogD (pH 5.5): 7.84
ACD/BCF (pH 5.5): 536029.75
ACD/KOC (pH 5.5): 439060.84
ACD/LogD (pH 7.4): 7.84
ACD/BCF (pH 7.4): 536029.75
ACD/KOC (pH 7.4): 439060.84
Polar Surface Area: 9 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 315.5±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) =  7.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00178  (Modified Grain method)
    Subcooled liquid VP: 0.0024 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):  0.009765
       log Kow used: 7.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01718 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.04E-002  atm-m3/mole
   Group Method:   8.48E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.152E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.43  (KowWin est)
  Log Kaw used:  0.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3865
   Biowin2 (Non-Linear Model)     :   0.0981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9221  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7370  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6927
   Biowin6 (MITI Non-Linear Model):   0.8169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4918
 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):  0.32 Pa (0.0024 mm Hg)
  Log Koa (Koawin est  ): 7.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.37E-006 
       Octanol/air (Koa) model:  2.67E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000339 
       Mackay model           :  0.000749 
       Octanol/air (Koa) model:  0.000214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.1309 E-12 cm3/molecule-sec
      Half-Life =     0.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.260 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000544 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.256E+004
      Log Koc:  4.099 

 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 = 2.716 (BCF = 520.1)
       log Kow used: 7.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.0848 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.645  hours
    Half-Life from Model Lake :      152.2  hours   (6.343 days)

 Removal In Wastewater Treatment:
    Total removal:              94.30  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    91.34  percent
    Total to Air:                2.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.308           8.52         1000       
   Water     3.89            360          1000       
   Soil      28.6            720          1000       
   Sediment  67.2            3.24e+003    0          
     Persistence Time: 1.21e+003 hr

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