ChemSpider 2D Image | 1,4-Dioxane-2,3-diyl bis(10-undecynoate) | C26H40O6

1,4-Dioxane-2,3-diyl bis(10-undecynoate)

  • Molecular FormulaC26H40O6
  • Average mass448.592 Da
  • Monoisotopic mass448.282501 Da
  • ChemSpider ID2364660

More details:

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

1,4-Dioxan-2,3-diyl-bis(10-undecinoat) [German] [ACD/IUPAC Name]
1,4-Dioxane-2,3-diyl bis(10-undecynoate) [ACD/IUPAC Name]
10-Undecynoic acid, 1,4-dioxane-2,3-diyl ester [ACD/Index Name]
Bis(10-undécynoate) de 1,4-dioxane-2,3-diyle [French] [ACD/IUPAC Name]
Undec-10-ynoic acid 3-undec-10-ynoyloxy-[1,4]dioxan-2-yl ester

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

BAS 00523733 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 534.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 224.6±30.2 °C
Index of Refraction: 1.492
Molar Refractivity: 123.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 1
ACD/LogP: 7.41
ACD/LogD (pH 5.5): 6.66
ACD/BCF (pH 5.5): 67602.27
ACD/KOC (pH 5.5): 99739.47
ACD/LogD (pH 7.4): 6.66
ACD/BCF (pH 7.4): 67602.27
ACD/KOC (pH 7.4): 99739.47
Polar Surface Area: 71 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 43.1±5.0 dyne/cm
Molar Volume: 424.8±5.0 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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-009  (Modified Grain method)
    Subcooled liquid VP: 9.26E-008 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):  0.01362
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.42E-011  atm-m3/mole
   Group Method:   1.34E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.231E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -8.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1876
   Biowin2 (Non-Linear Model)     :   0.1129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4709  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6389  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9229
   Biowin6 (MITI Non-Linear Model):   0.7923
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9200
 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):  1.23E-005 Pa (9.26E-008 mm Hg)
  Log Koa (Koawin est  ): 14.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.243 
       Octanol/air (Koa) model:  57.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.898 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.5607 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.357 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6427
      Log Koc:  3.808 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.088E-001  L/mol-sec
  Kb Half-Life at pH 8:      15.767  days   
  Kb Half-Life at pH 7:     157.671  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.851 (BCF = 710.3)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.254E+007  hours   (3.856E+006 days)
    Half-Life from Model Lake :  1.01E+009  hours   (4.206E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.000703        2.71         1000       
   Water     3.59            900          1000       
   Soil      50.1            1.8e+003     1000       
   Sediment  46.4            8.1e+003     0          
     Persistence Time: 3.26e+003 hr

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