ChemSpider 2D Image | (5S)-3-Acetyl-8-(isobutoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione | C15H22O6

(5S)-3-Acetyl-8-(isobutoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione

  • Molecular FormulaC15H22O6
  • Average mass298.332 Da
  • Monoisotopic mass298.141632 Da
  • ChemSpider ID17461970

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

(5S)-3-Acetyl-8-(isobutoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonan-1,6-dion [German] [ACD/IUPAC Name]
(5S)-3-Acetyl-8-(isobutoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione [ACD/IUPAC Name]
(5S)-3-Acétyl-8-(isobutoxyméthyl)-3-méthyl-2,7-dioxaspiro[4.4]nonane-1,6-dione [French] [ACD/IUPAC Name]
2,7-Dioxaspiro[4.4]nonane-1,6-dione, 3-acetyl-3-methyl-8-[(2-methylpropoxy)methyl]-, (5S)- [ACD/Index Name]
(5S)-2-ACETYL-2-METHYL-7-(2-METHYLPROPOXYMETHYL)-3,8-DIOXASPIRO[4.4]NONANE-4,9-DIONE
(5S)-3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
1212448-80-0 [RN]
51-14-9 [RN]
MolPort-002-512-368
STOCK1N-17772

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 491.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 219.0±28.8 °C
    Index of Refraction: 1.495
    Molar Refractivity: 73.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.10
    ACD/LogD (pH 5.5): 0.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 31.75
    ACD/LogD (pH 7.4): 0.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 31.75
    Polar Surface Area: 79 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 42.1±5.0 dyne/cm
    Molar Volume: 250.0±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) =  -0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-008  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  4.886e+004
       log Kow used: -0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9422.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.856E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.69  (KowWin est)
  Log Kaw used:  -8.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2455
   Biowin2 (Non-Linear Model)     :   0.4019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3649  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5364  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8682
   Biowin6 (MITI Non-Linear Model):   0.8191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7705
 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):  0.000168 Pa (1.26E-006 mm Hg)
  Log Koa (Koawin est  ): 8.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  3.72E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.392 
       Mackay model           :  0.588 
       Octanol/air (Koa) model:  0.00297 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5498 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.496 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.49 (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: -0.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.074E+007  hours   (1.281E+006 days)
    Half-Life from Model Lake : 3.353E+008  hours   (1.397E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000831        8.99         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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