ChemSpider 2D Image | 3-Isobutoxymethyl-9-methyl-2-oxa-spiro[4.5]decane-1,6,8-trione | C15H22O5

3-Isobutoxymethyl-9-methyl-2-oxa-spiro[4.5]decane-1,6,8-trione

  • Molecular FormulaC15H22O5
  • Average mass282.332 Da
  • Monoisotopic mass282.146729 Da
  • ChemSpider ID560500

More details:






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

2-Oxaspiro[4.5]decane-1,6,8-trione, 9-methyl-3-[(2-methylpropoxy)methyl]- [ACD/Index Name]
3-(Isobutoxymethyl)-9-methyl-2-oxaspiro[4.5]decan-1,6,8-trion [German] [ACD/IUPAC Name]
3-(Isobutoxymethyl)-9-methyl-2-oxaspiro[4.5]decane-1,6,8-trione [ACD/IUPAC Name]
3-(Isobutoxyméthyl)-9-méthyl-2-oxaspiro[4.5]décane-1,6,8-trione [French] [ACD/IUPAC Name]
3-Isobutoxymethyl-9-methyl-2-oxa-spiro[4.5]decane-1,6,8-trione
9-methyl-3-[(2-methylpropoxy)methyl]-2-oxaspiro[4.5]decane-1,6,8-trione

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

BAS 01076736 [DBID]
BIM-0033253.P001 [DBID]
CBMicro_033114 [DBID]
MLS000077146 [DBID]
SMR000009949 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 466.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 207.6±28.8 °C
Index of Refraction: 1.495
Molar Refractivity: 71.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.28
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.77
ACD/KOC (pH 5.5): 106.42
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.49
ACD/KOC (pH 7.4): 100.34
Polar Surface Area: 70 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 41.1±5.0 dyne/cm
Molar Volume: 244.1±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-007  (Modified Grain method)
    Subcooled liquid VP: 3.67E-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):  4319
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29539 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.634E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -10.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2697
   Biowin2 (Non-Linear Model)     :   0.0484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4497  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4617  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6539
   Biowin6 (MITI Non-Linear Model):   0.5120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0011
 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):  0.000489 Pa (3.67E-006 mm Hg)
  Log Koa (Koawin est  ): 10.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00613 
       Octanol/air (Koa) model:  0.0205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.181 
       Mackay model           :  0.329 
       Octanol/air (Koa) model:  0.621 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.0647 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.913 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.255 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.51E+008  hours   (3.129E+007 days)
    Half-Life from Model Lake : 8.193E+009  hours   (3.414E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.24e-005       5.82         1000       
   Water     43.6            900          1000       
   Soil      56.3            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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