ChemSpider 2D Image | GY0900000 | C15H28O

GY0900000

  • Molecular FormulaC15H28O
  • Average mass224.382 Da
  • Monoisotopic mass224.214020 Da
  • ChemSpider ID9980

More details:






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

207-951-2 [EINECS]
502-72-7 [RN]
Cyclopentadecanon [German] [ACD/IUPAC Name]
Cyclopentadecanone [ACD/IUPAC Name] [ACD/Index Name]
Cyclopentadécanone [French] [ACD/IUPAC Name]
GY0900000
MFCD00001266 [MDL number]
[502-72-7]
10-Cyclopentyl-2-decanone [ACD/IUPAC Name]
4-07-00-00113 [Beilstein]
More...

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

T09G246LET [DBID]
29670_FLUKA [DBID]
AI3-37209 [DBID]
BRN 1618444 [DBID]
C111201_ALDRICH [DBID]
NCIOpen2_002840 [DBID]
NSC 63900 [DBID]
NSC63900 [DBID]
UNII:T09G246LET [DBID]
UNII-T09G246LET [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A17652
      IRRITANT Matrix Scientific 099712
  • Gas Chromatography
    • Retention Index (Kovats):

      1970 (estimated with error: 57) NIST Spectra mainlib_114874, replib_235895, replib_69589, replib_141672
      1840.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.4 mm; Column length: 27 m; Column type: Capillary; Start T: 200 C; CAS no: 502727; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb G HP; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Didaoui, L.; Touabet, A.; Meklati, B.Y., Comparison of mathematical methods for the calculation of retention indices at high temperature in gas chromatography, J. Hi. Res. Chromatogr., 20, 1997, 605-610.) NIST Spectra nist ri
      1845.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.4 mm; Column length: 27 m; Column type: Capillary; Start T: 220 C; CAS no: 502727; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb G HP; Phase thickness: 1.13 um; Data type: Kovats RI; Authors: Didaoui, L.; Touabet, A.; Meklati, B.Y., Comparison of mathematical methods for the calculation of retention indices at high temperature in gas chromatography, J. Hi. Res. Chromatogr., 20, 1997, 605-610.) NIST Spectra nist ri
      1851.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 ft; Column type: Packed; Start T: 220 C; CAS no: 502727; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Didaoui, L.; Touabet, A.; Meklati, B.Y., Comparison of mathematical methods for the calculation of retention indices at high temperature in gas chromatography, J. Hi. Res. Chromatogr., 20, 1997, 605-610.) NIST Spectra nist ri
      1860.9 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.29 mm; Column length: 43 m; Column type: Capillary; Start T: 220 C; CAS no: 502727; Active phase: Apolane; Carrier gas: N2; Phase thickness: 0.28 um; Data type: Kovats RI; Authors: Didaoui, L.; Touabet, A.; Meklati, B.Y., Comparison of mathematical methods for the calculation of retention indices at high temperature in gas chromatography, J. Hi. Res. Chromatogr., 20, 1997, 605-610.) NIST Spectra nist ri
      1862 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.29 mm; Column length: 5 ft; Column type: Packed; Start T: 220 C; CAS no: 502727; Active phase: Apolane; Carrier gas: N2; Substrate: Chromosorb G HP; Phase thickness: 0.28 um; Data type: Kovats RI; Authors: Didaoui, L.; Touabet, A.; Meklati, B.Y., Comparison of mathematical methods for the calculation of retention indices at high temperature in gas chromatography, J. Hi. Res. Chromatogr., 20, 1997, 605-610.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 338.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 139.0±11.3 °C
Index of Refraction: 1.441
Molar Refractivity: 69.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4083.60
ACD/KOC (pH 5.5): 13377.60
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4083.60
ACD/KOC (pH 7.4): 13377.60
Polar Surface Area: 17 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 262.6±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000418  (Modified Grain method)
    MP  (exp database):  63 deg C
    BP  (exp database):  120 @ 0.3 mm Hg deg C
    Subcooled liquid VP: 0.000946 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):  0.5989
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-004  atm-m3/mole
   Group Method:   2.87E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.061E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -1.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6475
   Biowin2 (Non-Linear Model)     :   0.3474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6808  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4385
   Biowin6 (MITI Non-Linear Model):   0.5480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2360
 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):  0.126 Pa (0.000946 mm Hg)
  Log Koa (Koawin est  ): 7.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-005 
       Octanol/air (Koa) model:  3.25E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000858 
       Mackay model           :  0.0019 
       Octanol/air (Koa) model:  0.00026 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8145 E-12 cm3/molecule-sec
      Half-Life =     0.431 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3742
      Log Koc:  3.573 

 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 = 3.570 (BCF = 3718)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.000287 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.584  hours
    Half-Life from Model Lake :      175.6  hours   (7.317 days)

 Removal In Wastewater Treatment:
    Total removal:              89.05  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.59  percent
    Total to Air:                0.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.348           10.3         1000       
   Water     5.75            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  40.4            8.1e+003     0          
     Persistence Time: 1.62e+003 hr




                    

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