ChemSpider 2D Image | 3-Ethyl-8,11-dimethyl-2,4-dioxaspiro[5.5]undec-8-ene | C13H22O2

3-Ethyl-8,11-dimethyl-2,4-dioxaspiro[5.5]undec-8-ene

  • Molecular FormulaC13H22O2
  • Average mass210.313 Da
  • Monoisotopic mass210.161987 Da
  • ChemSpider ID150961

More details:

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

2,4-Dioxaspiro[5.5]undec-8-ene, 3-ethyl-8,11-dimethyl- [ACD/Index Name]
3-Ethyl-8,11-dimethyl-2,4-dioxaspiro[5.5]undec-8-en [German] [ACD/IUPAC Name]
3-Ethyl-8,11-dimethyl-2,4-dioxaspiro[5.5]undec-8-ene [ACD/IUPAC Name]
3-Éthyl-8,11-diméthyl-2,4-dioxaspiro[5.5]undéc-8-ène [French] [ACD/IUPAC Name]
2,4-Dioxaspiro(5.5)undec-8-ene, 3-ethyl-8,11(or 9,11)-dimethyl-
2,4-DIOXASPIRO[5.5]UNDEC-8-ENE,3-ETHYL-8,11(OR 9,11)-DIMETHYL-
275-638-8 [EINECS]
3-Ethyl-8(9),11-dimethyl-2,4-dioxaspiro(5.5)undec-8-ene
3-Ethyl-8,11(or 9,11)-dimethyl-2,4-dioxaspiro(5.5)undec-8-ene
71566-53-5 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 284.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.2±3.0 kJ/mol
Flash Point: 132.3±22.9 °C
Index of Refraction: 1.487
Molar Refractivity: 61.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 253.79
ACD/KOC (pH 5.5): 1831.14
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 253.79
ACD/KOC (pH 7.4): 1831.14
Polar Surface Area: 18 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 32.4±5.0 dyne/cm
Molar Volume: 213.1±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00835  (Modified Grain method)
    Subcooled liquid VP: 0.0161 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):  12.83
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  154.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-004  atm-m3/mole
   Group Method:   5.87E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.801E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -2.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2312
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5049  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3714  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3176
   Biowin6 (MITI Non-Linear Model):   0.1036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7001
 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):  2.15 Pa (0.0161 mm Hg)
  Log Koa (Koawin est  ): 6.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-006 
       Octanol/air (Koa) model:  4.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.05E-005 
       Mackay model           :  0.000112 
       Octanol/air (Koa) model:  3.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.5011 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.102 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.11E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.86
      Log Koc:  1.902 

 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 = 2.437 (BCF = 273.7)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.000174 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6.36  hours
    Half-Life from Model Lake :        191  hours   (7.958 days)

 Removal In Wastewater Treatment:
    Total removal:              37.62  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    32.07  percent
    Total to Air:                5.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0328          0.496        1000       
   Water     11.9            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  3.3             8.1e+003     0          
     Persistence Time: 998 hr

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