1,3-Dioxolane, 4-[[(2-butoxy-4-hexadecenyl)oxy]methyl]-2,2-dimethyl-

Molecular FormulaC₂₆H₅₀O₄
Average mass426.673 Da
Monoisotopic mass426.370911 Da
ChemSpider ID4524142

- Double-bond stereo

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Names and Synonyms

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

1,3-Dioxolane, 4-[[(2-butoxy-4-hexadecenyl)oxy]methyl]-2,2-dimethyl-

1,3-Dioxolane, 4-[[[(4E)-2-butoxy-4-hexadecen-1-yl]oxy]methyl]-2,2-dimethyl- [ACD/Index Name]

4-(([(4E)-2-Butoxy-4-hexadecenyl]oxy)methyl)-2,2-dimethyl-1,3-dioxolane

4-({[(4E)-2-Butoxy-4-hexadecen-1-yl]oxy}methyl)-2,2-dimethyl-1,3-dioxolan [German] [ACD/IUPAC Name]

4-({[(4E)-2-Butoxy-4-hexadecen-1-yl]oxy}methyl)-2,2-dimethyl-1,3-dioxolane [ACD/IUPAC Name]

4-({[(4E)-2-Butoxy-4-hexadécén-1-yl]oxy}méthyl)-2,2-diméthyl-1,3-dioxolane [French] [ACD/IUPAC Name]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Gas Chromatography
- Retention Index (Kovats):
  
  2857 (estimated with error: 68) NIST Spectra mainlib_67002

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

Density:	0.9±0.1 g/cm³
Boiling Point:	498.5±45.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization:	73.8±3.0 kJ/mol
Flash Point:	66.6±35.6 °C
Index of Refraction:	1.457
Molar Refractivity:	127.2±0.3 cm³
#H bond acceptors:	4
#H bond donors:	0
#Freely Rotating Bonds:	20
#Rule of 5 Violations:	1

ACD/LogP:	8.66
ACD/LogD (pH 5.5):	8.12
ACD/BCF (pH 5.5):	869267.94
ACD/KOC (pH 5.5):	620604.94
ACD/LogD (pH 7.4):	8.12
ACD/BCF (pH 7.4):	869267.94
ACD/KOC (pH 7.4):	620604.94
Polar Surface Area:	37 Å²
Polarizability:	50.4±0.5 10^-24cm³
Surface Tension:	32.6±3.0 dyne/cm
Molar Volume:	467.1±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) =  8.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-008  (Modified Grain method)
    Subcooled liquid VP: 1.42E-006 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):  7.666e-005
       log Kow used: 8.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015347 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.178E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.71  (KowWin est)
  Log Kaw used:  -4.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8121
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3024
   Biowin6 (MITI Non-Linear Model):   0.0569
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4585
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000189 Pa (1.42E-006 mm Hg)
  Log Koa (Koawin est  ): 13.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0158 
       Octanol/air (Koa) model:  2.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.364 
       Mackay model           :  0.559 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.4775 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 140.0775 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.969 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.916 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.462 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2059
      Log Koc:  3.314 

 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 = 0.972 (BCF = 9.381)
       log Kow used: 8.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1176  hours   (49.01 days)
    Half-Life from Model Lake : 1.301E+004  hours   (541.9 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0151          1.01         1000       
   Water     1.9             900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

Click to predict properties on the Chemicalize site

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1,3-Dioxolane, 4-[[(2-butoxy-4-hexadecenyl)oxy]methyl]-2,2-dimethyl-

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