ChemSpider 2D Image | 3-Ethyl-2,4-dioxaspiro[5.5]undec-8-ene | C11H18O2

3-Ethyl-2,4-dioxaspiro[5.5]undec-8-ene

  • Molecular FormulaC11H18O2
  • Average mass182.259 Da
  • Monoisotopic mass182.130676 Da
  • ChemSpider ID104208

More details:






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

2,4-Dioxaspiro[5.5]undec-8-ene, 3-ethyl- [ACD/Index Name]
264-716-7 [EINECS]
3-Ethyl-2,4-dioxaspiro[5.5]undec-8-en [German] [ACD/IUPAC Name]
3-Ethyl-2,4-dioxaspiro[5.5]undec-8-ene [ACD/IUPAC Name]
3-Éthyl-2,4-dioxaspiro[5.5]undéc-8-ène [French] [ACD/IUPAC Name]
64165-57-7 [RN]
T6O CO EXTJ B2 E-& AL6XTJ CUTJ [WLN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 259.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 114.2±22.9 °C
Index of Refraction: 1.493
Molar Refractivity: 52.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.69
ACD/KOC (pH 5.5): 536.66
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.69
ACD/KOC (pH 7.4): 536.66
Polar Surface Area: 18 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 34.0±5.0 dyne/cm
Molar Volume: 179.8±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0545  (Modified Grain method)
    Subcooled liquid VP: 0.0632 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):  118.7
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  924.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.34E-005  atm-m3/mole
   Group Method:   2.34E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.101E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -2.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2179
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5669  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4137
   Biowin6 (MITI Non-Linear Model):   0.2705
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7739
 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):  8.43 Pa (0.0632 mm Hg)
  Log Koa (Koawin est  ): 5.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.56E-007 
       Octanol/air (Koa) model:  9.27E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.29E-005 
       Mackay model           :  2.85E-005 
       Octanol/air (Koa) model:  7.41E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.1759 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.525 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 2.07E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.46
      Log Koc:  1.469 

 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 = 1.694 (BCF = 49.47)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  8.34E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.86  hours
    Half-Life from Model Lake :      231.6  hours   (9.651 days)

 Removal In Wastewater Treatment:
    Total removal:              10.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.46  percent
    Total to Air:                3.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0659          0.948        1000       
   Water     15.8            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.46            8.1e+003     0          
     Persistence Time: 917 hr




                    

Click to predict properties on the Chemicalize site






Advertisement