ChemSpider 2D Image | 1,4-Dioxacyclopentadecan-5-one | C13H24O3

1,4-Dioxacyclopentadecan-5-one

  • Molecular FormulaC13H24O3
  • Average mass228.328 Da
  • Monoisotopic mass228.172546 Da
  • ChemSpider ID2350110

More details:

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

1,4-Dioxacyclopentadecan-5-on [German] [ACD/IUPAC Name]
1,4-Dioxacyclopentadecan-5-one [ACD/Index Name] [ACD/IUPAC Name]
1,4-Dioxacyclopentadécan-5-one [French] [ACD/IUPAC Name]
1898-97-1 [RN]
1,4dioxa-Cyclopentadecan-5-one
AC1MJMHU
AGN-PC-0KP5QD
BB_NC-0715
MFCD00458912 [MDL number]
MolPort-001-917-579
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00189996 [DBID]
ZINC03881688 [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: 381.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.9±3.0 kJ/mol
    Flash Point: 160.3±17.8 °C
    Index of Refraction: 1.431
    Molar Refractivity: 63.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 222.25
    ACD/KOC (pH 5.5): 1665.25
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 222.25
    ACD/KOC (pH 7.4): 1665.25
    Polar Surface Area: 36 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 28.8±3.0 dyne/cm
    Molar Volume: 244.7±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.83E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000101 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):  14.09
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3076.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-005  atm-m3/mole
   Group Method:   4.35E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.883E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -3.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4657
   Biowin2 (Non-Linear Model)     :   0.6026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8261  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7375  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6148
   Biowin6 (MITI Non-Linear Model):   0.7524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6895
 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):  0.0135 Pa (0.000101 mm Hg)
  Log Koa (Koawin est  ): 7.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000223 
       Octanol/air (Koa) model:  4.31E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00798 
       Mackay model           :  0.0175 
       Octanol/air (Koa) model:  0.000344 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.1221 E-12 cm3/molecule-sec
      Half-Life =     0.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  176.8
      Log Koc:  2.248 

 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 = 2.315 (BCF = 206.4)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2035  hours   (84.81 days)
    Half-Life from Model Lake : 2.233E+004  hours   (930.4 days)

 Removal In Wastewater Treatment:
    Total removal:              26.56  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.25  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.688           8.52         1000       
   Water     23.1            360          1000       
   Soil      73.7            720          1000       
   Sediment  2.48            3.24e+003    0          
     Persistence Time: 495 hr

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