ChemSpider 2D Image | 4-([(2-Butoxy-4-hexadecynyl)oxy]methyl)-2,2-dimethyl-1,3-dioxolane | C26H48O4

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

  • Molecular FormulaC26H48O4
  • Average mass424.657 Da
  • Monoisotopic mass424.355255 Da
  • ChemSpider ID521005

More details:

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

1,3-Dioxolane, 4-[[(2-butoxy-4-hexadecyn-1-yl)oxy]methyl]-2,2-dimethyl- [ACD/Index Name]
1,3-Dioxolane, 4-[[(2-butoxy-4-hexadecynyl)oxy]methyl]-2,2-dimethyl-
4-([(2-Butoxy-4-hexadecynyl)oxy]methyl)-2,2-dimethyl-1,3-dioxolane
4-{[(2-Butoxy-4-hexadecin-1-yl)oxy]methyl}-2,2-dimethyl-1,3-dioxolan [German] [ACD/IUPAC Name]
4-{[(2-Butoxy-4-hexadecyn-1-yl)oxy]methyl}-2,2-dimethyl-1,3-dioxolane [ACD/IUPAC Name]
4-{[(2-Butoxy-4-hexadécyn-1-yl)oxy]méthyl}-2,2-diméthyl-1,3-dioxolane [French] [ACD/IUPAC Name]
56256-49-6 [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: 506.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 73.8±36.9 °C
Index of Refraction: 1.460
Molar Refractivity: 125.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 8.21
ACD/LogD (pH 5.5): 7.88
ACD/BCF (pH 5.5): 572717.31
ACD/KOC (pH 5.5): 460367.38
ACD/LogD (pH 7.4): 7.88
ACD/BCF (pH 7.4): 572717.31
ACD/KOC (pH 7.4): 460367.38
Polar Surface Area: 37 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 456.8±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) =  8.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-008  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  0.0002111
       log Kow used: 8.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0022249 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.903E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.21  (KowWin est)
  Log Kaw used:  -5.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8111
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6106  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2960
   Biowin6 (MITI Non-Linear Model):   0.0570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3115
 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):  0.000145 Pa (1.09E-006 mm Hg)
  Log Koa (Koawin est  ): 13.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  13.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.427 
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.0775 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.245 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.525 (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 = 1.658 (BCF = 45.48)
       log Kow used: 8.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.648E+004  hours   (686.9 days)
    Half-Life from Model Lake :   1.8E+005  hours   (7500 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0325          2.49         1000       
   Water     1.88            900          1000       
   Soil      29.6            1.8e+003     1000       
   Sediment  68.5            8.1e+003     0          
     Persistence Time: 3.19e+003 hr

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