ChemSpider 2D Image | Oxacyclooctadecan-2-one | C17H32O2

Oxacyclooctadecan-2-one

  • Molecular FormulaC17H32O2
  • Average mass268.435 Da
  • Monoisotopic mass268.240234 Da
  • ChemSpider ID2874089

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

Oxacyclooctadecan-2-on [German] [ACD/IUPAC Name]
Oxacyclooctadecan-2-one [ACD/Index Name] [ACD/IUPAC Name]
Oxacyclooctadécan-2-one [French] [ACD/IUPAC Name]
1,17-Heptadecanolide
1-oxacyclooctadecan-2-one
1-OXACYCLOOCTADECAN-2-ONE|1-OXACYCLOOCTADECAN-2-ONE
5637-97-8 [RN]
AC1MUF5E
AGN-PC-0KXTA7
Cycloheptadecanolide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04023505 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 371.3±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.8±3.0 kJ/mol
    Flash Point: 155.6±16.4 °C
    Index of Refraction: 1.435
    Molar Refractivity: 80.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 6.57
    ACD/LogD (pH 5.5): 6.03
    ACD/BCF (pH 5.5): 22511.80
    ACD/KOC (pH 5.5): 45398.45
    ACD/LogD (pH 7.4): 6.03
    ACD/BCF (pH 7.4): 22511.80
    ACD/KOC (pH 7.4): 45398.45
    Polar Surface Area: 26 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 28.2±3.0 dyne/cm
    Molar Volume: 306.9±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) =  7.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-005  (Modified Grain method)
    Subcooled liquid VP: 1.47E-005 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):  0.01501
       log Kow used: 7.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-003  atm-m3/mole
   Group Method:   1.62E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.447E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.14  (KowWin est)
  Log Kaw used:  -0.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7939
   Biowin2 (Non-Linear Model)     :   0.9636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7462  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5729
   Biowin6 (MITI Non-Linear Model):   0.7324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9123
 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):  0.00196 Pa (1.47E-005 mm Hg)
  Log Koa (Koawin est  ): 7.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00153 
       Octanol/air (Koa) model:  2.03E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0524 
       Mackay model           :  0.109 
       Octanol/air (Koa) model:  0.00162 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9769 E-12 cm3/molecule-sec
      Half-Life =     0.487 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0807 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.039E+004
      Log Koc:  4.309 

 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 = 4.624 (BCF = 4.203e+004)
       log Kow used: 7.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.00162 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.264  hours
    Half-Life from Model Lake :      162.1  hours   (6.753 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.164           11.7         1000       
   Water     2.05            900          1000       
   Soil      29.7            1.8e+003     1000       
   Sediment  68              8.1e+003     0          
     Persistence Time: 2.97e+003 hr

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