ChemSpider 2D Image | Oxacyclohexadecane-2,13-dione | C15H26O3

Oxacyclohexadecane-2,13-dione

  • Molecular FormulaC15H26O3
  • Average mass254.365 Da
  • Monoisotopic mass254.188202 Da
  • ChemSpider ID2350108

More details:

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

38223-29-9 [RN]
Oxacyclohexadecan-2,13-dion [German] [ACD/IUPAC Name]
Oxacyclohexadecane-2,13-dione [ACD/Index Name] [ACD/IUPAC Name]
Oxacyclohexadécane-2,13-dione [French] [ACD/IUPAC Name]
12-keto-pentadecanolide
12-Ketopentadecanolide
12-oxo-15-pentadecanolide
1-OXACYCLOHEXADECANE-2,13-DIONE
AC1MJMHO
AGN-PC-0KP5QC
More...

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

BAS 00189944 [DBID]
ZINC04026344 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 426.9±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 188.6±24.0 °C
    Index of Refraction: 1.443
    Molar Refractivity: 71.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 200.06
    ACD/KOC (pH 5.5): 1544.45
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 200.06
    ACD/KOC (pH 7.4): 1544.45
    Polar Surface Area: 43 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 31.0±3.0 dyne/cm
    Molar Volume: 267.9±3.0 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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-006  (Modified Grain method)
    Subcooled liquid VP: 9.72E-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):  6.993
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  968.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.84E-007  atm-m3/mole
   Group Method:   5.35E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.120E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -4.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8075
   Biowin2 (Non-Linear Model)     :   0.9536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7548  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6875  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6733
   Biowin6 (MITI Non-Linear Model):   0.8230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9441
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0013 Pa (9.72E-006 mm Hg)
  Log Koa (Koawin est  ): 8.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00231 
       Octanol/air (Koa) model:  8.55E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0772 
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  0.00679 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7696 E-12 cm3/molecule-sec
      Half-Life =     0.470 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  548.8
      Log Koc:  2.739 

 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 = 2.460 (BCF = 288.6)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.746E+004  hours   (727.3 days)
    Half-Life from Model Lake : 1.906E+005  hours   (7940 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.464           11.3         1000       
   Water     19.4            360          1000       
   Soil      77.1            720          1000       
   Sediment  3.07            3.24e+003    0          
     Persistence Time: 607 hr

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