ChemSpider 2D Image | 2-(Hexadecyloxy)-3-methoxy-1-propanol | C20H42O3

2-(Hexadecyloxy)-3-methoxy-1-propanol

  • Molecular FormulaC20H42O3
  • Average mass330.546 Da
  • Monoisotopic mass330.313385 Da
  • ChemSpider ID8443915

More details:

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

1-Propanol, 2-(hexadecyloxy)-3-methoxy- [ACD/Index Name]
2-(Hexadecyloxy)-3-methoxy-1-propanol [ACD/IUPAC Name]
2-(Hexadecyloxy)-3-methoxy-1-propanol [German] [ACD/IUPAC Name]
2-(Hexadécyloxy)-3-méthoxy-1-propanol [French] [ACD/IUPAC Name]
2-(HEXADECYLOXY)-3-METHOXYPROPAN-1-OL
85311-35-9 [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: 430.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.2±6.0 kJ/mol
Flash Point: 214.2±23.2 °C
Index of Refraction: 1.452
Molar Refractivity: 99.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 7.28
ACD/LogD (pH 5.5): 7.21
ACD/BCF (pH 5.5): 178269.75
ACD/KOC (pH 5.5): 199663.06
ACD/LogD (pH 7.4): 7.21
ACD/BCF (pH 7.4): 178269.75
ACD/KOC (pH 7.4): 199663.06
Polar Surface Area: 39 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 369.3±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) =  6.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-008  (Modified Grain method)
    Subcooled liquid VP: 2.6E-007 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):  0.02974
       log Kow used: 6.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41544 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-008  atm-m3/mole
   Group Method:   4.88E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.861E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.96  (KowWin est)
  Log Kaw used:  -5.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1626
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9097  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7499  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6830
   Biowin6 (MITI Non-Linear Model):   0.7337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2535
 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):  3.47E-005 Pa (2.6E-007 mm Hg)
  Log Koa (Koawin est  ): 12.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0865 
       Octanol/air (Koa) model:  1.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.758 
       Mackay model           :  0.874 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.2033 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.816 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  405.9
      Log Koc:  2.608 

 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 = 3.161 (BCF = 1448)
       log Kow used: 6.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.181E+005  hours   (9089 days)
    Half-Life from Model Lake :  2.38E+006  hours   (9.916E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.0801          4.34         1000       
   Water     3.87            360          1000       
   Soil      35.5            720          1000       
   Sediment  60.6            3.24e+003    0          
     Persistence Time: 1.37e+003 hr

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