ChemSpider 2D Image | 6-Hydroxy-3-(isobutoxymethyl)-9-methyl-2-oxaspiro[4.5]dec-6-ene-1,8-dione | C15H22O5

6-Hydroxy-3-(isobutoxymethyl)-9-methyl-2-oxaspiro[4.5]dec-6-ene-1,8-dione

  • Molecular FormulaC15H22O5
  • Average mass282.332 Da
  • Monoisotopic mass282.146729 Da
  • ChemSpider ID2793185

More details:






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

2-Oxaspiro[4.5]dec-6-ene-1,8-dione, 6-hydroxy-9-methyl-3-[(2-methylpropoxy)methyl]- [ACD/Index Name]
6-Hydroxy-3-(isobutoxymethyl)-9-methyl-2-oxaspiro[4.5]dec-6-en-1,8-dion [German] [ACD/IUPAC Name]
6-Hydroxy-3-(isobutoxymethyl)-9-methyl-2-oxaspiro[4.5]dec-6-ene-1,8-dione [ACD/IUPAC Name]
6-Hydroxy-3-(isobutoxyméthyl)-9-méthyl-2-oxaspiro[4.5]déc-6-ène-1,8-dione [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 456.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±6.0 kJ/mol
Flash Point: 167.4±22.2 °C
Index of Refraction: 1.520
Molar Refractivity: 72.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.62
ACD/LogD (pH 7.4): -1.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 237.7±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) =  0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  5436
       log Kow used: 0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.23 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.852E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (KowWin est)
  Log Kaw used:  -10.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4216
   Biowin2 (Non-Linear Model)     :   0.1964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6321  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6838
   Biowin6 (MITI Non-Linear Model):   0.5027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4299
 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):  2.39E-006 Pa (1.79E-008 mm Hg)
  Log Koa (Koawin est  ): 11.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26 
       Octanol/air (Koa) model:  0.0435 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.777 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.2004 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.165 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.984 (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: 0.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.102E+009  hours   (8.759E+007 days)
    Half-Life from Model Lake : 2.293E+010  hours   (9.555E+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       0.000366        2.3          1000       
   Water     44.3            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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