ChemSpider 2D Image | 5-Methoxypentadecane | C16H34O

5-Methoxypentadecane

  • Molecular FormulaC16H34O
  • Average mass242.441 Da
  • Monoisotopic mass242.260971 Da
  • ChemSpider ID3430130

More details:






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

5-Methoxypentadecan [German] [ACD/IUPAC Name]
5-Methoxypentadecane [ACD/IUPAC Name]
5-Méthoxypentadécane [French] [ACD/IUPAC Name]
Methyl pentadecan-5-yl ether
Pentadecane, 5-methoxy- [ACD/Index Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 284.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.2±3.0 kJ/mol
Flash Point: 111.6±10.2 °C
Index of Refraction: 1.433
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.17
ACD/LogD (pH 5.5): 7.29
ACD/BCF (pH 5.5): 204405.47
ACD/KOC (pH 5.5): 220204.59
ACD/LogD (pH 7.4): 7.29
ACD/BCF (pH 7.4): 204405.47
ACD/KOC (pH 7.4): 220204.59
Polar Surface Area: 9 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 27.5±3.0 dyne/cm
Molar Volume: 299.4±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) =  6.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00752  (Modified Grain method)
    Subcooled liquid VP: 0.00802 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):  0.03544
       log Kow used: 6.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.093728 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-002  atm-m3/mole
   Group Method:   9.96E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.769E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.87  (KowWin est)
  Log Kaw used:  0.270  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5016
   Biowin2 (Non-Linear Model)     :   0.4561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2514  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0263  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5359
   Biowin6 (MITI Non-Linear Model):   0.6299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1493
 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):  1.07 Pa (0.00802 mm Hg)
  Log Koa (Koawin est  ): 6.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-006 
       Octanol/air (Koa) model:  9.77E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000101 
       Mackay model           :  0.000224 
       Octanol/air (Koa) model:  7.82E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.4959 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6265
      Log Koc:  3.797 

 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 = 3.089 (BCF = 1228)
       log Kow used: 6.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.0996 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.598  hours
    Half-Life from Model Lake :        148  hours   (6.166 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.02  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    86.38  percent
    Total to Air:                7.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.54            7.23         1000       
   Water     6.45            208          1000       
   Soil      32.5            416          1000       
   Sediment  60.5            1.87e+003    0          
     Persistence Time: 614 hr




                    

Click to predict properties on the Chemicalize site






Advertisement