ChemSpider 2D Image | d-Keto 153 | C12H8Cl6O

d-Keto 153

  • Molecular FormulaC12H8Cl6O
  • Average mass380.909 Da
  • Monoisotopic mass377.870636 Da
  • ChemSpider ID55898

More details:






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

(2a,3ab,3bb,4b,5b,6ab,7a,7ab,8R*)-3b,4,5,6,6,6a-hexachlorodecahydro-2,5,7-Metheno-3H-cyclopenta(a)pentalen-3-one
1,2,2,3,10,11-Hexachloropentacyclo[5.4.1.03,10.04,12.05,9]dodecan-8-one [ACD/IUPAC Name]
1,2,2,3,10,11-Hexachloropentacyclo[5.4.1.03,10.04,12.05,9]dodécan-8-one [French] [ACD/IUPAC Name]
1,2,2,3,10,11-Hexachlorpentacyclo[5.4.1.03,10.04,12.05,9]dodecan-8-on [German] [ACD/IUPAC Name]
2,5,7-Metheno-3H-cyclopenta[a]pentalen-3-one, 3b,4,5,6,6,6a-hexachlorodecahydro- [ACD/Index Name]
3b,4,5,6,6,6a-hexachlorodecahydro-3H-2,5,7-(methanetriyl)cyclopenta[a]pentalen-3-one
53494-70-5 [RN]
d-Keto 153
d-Ketoendrin
2,5,7-Metheno-3H-cyclopenta(a)pentalen-3-one, 3b,4,5,6,6,6a-hexachlorodecahydro-, (2R,3aR,3bS,4R,5R,6aS,7S,7aR,8R)-rel-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

46390_RIEDEL [DBID]
NSC122236 [DBID]
SD 2614 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1907 (estimated with error: 174) NIST Spectra mainlib_291683, replib_60419, replib_290244, replib_378543
    • Retention Index (Normal Alkane):

      2425.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =>25C/min =>150C=>3C/min => 200C=> 8C/min =>280C(10min); CAS no: 53494705; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wong, J.W.; Webster, M.G.; Bezabeh, D.Z.; Hengel, M.J.; Ngim, K.K.; Krynitsky, A.J.; Ebeler, S.E., Multiresidue determination of pesticides in malt beverages by capillary gas chromatography with mass spectrometry and selected ion monitoring, J. Agric. Food Chem., 52, 2004, 6361-6372.) NIST Spectra nist ri
      2431.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80 C (1 min) ^ 30 C/min -> 180 C (3 min) ^ 3 C/min -> 270 C; CAS no: 53494705; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Concha-Grana, E.; Turnes-Carou, M.I.; Muniategui-Lorenzo, S.; Lopez-Mahia, P.; Fernandez-Fernandez, E.; Prada-Rodriguez, D., Optimisation of a programmed split-splitless injector in the gas chromatographic-mass spectrometric determination of organochlorine pesticides, J. Chromatogr. A, 958, 2002, 17-24.) NIST Spectra nist ri
      2425.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 275 C; End time: 2 min; Start time: 5 min; CAS no: 53494705; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      2406.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.8 K/min; Start T: 140 C; End T: 270 C; End time: 1 min; Start time: 2 min; CAS no: 53494705; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Benedicto, J.; Baldin, E.; Beckert, W.F., Analysis of classes of compounds of environmental concern: III. Organochlorine pesticides, J. Hi. Res. Chromatogr., 15, 1992, 319-328.) NIST Spectra nist ri

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

Density: 1.9±0.1 g/cm3
Boiling Point: 457.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 192.6±29.3 °C
Index of Refraction: 1.672
Molar Refractivity: 76.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 204.86
ACD/KOC (pH 5.5): 1570.89
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 204.86
ACD/KOC (pH 7.4): 1570.89
Polar Surface Area: 17 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 62.8±5.0 dyne/cm
Molar Volume: 204.2±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.53E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000119 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):  0.2215
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.075484 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.704E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -6.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8310
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.4474  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.0585  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0049
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0693
 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):  0.0159 Pa (0.000119 mm Hg)
  Log Koa (Koawin est  ): 11.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000189 
       Octanol/air (Koa) model:  0.029 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00678 
       Mackay model           :  0.0149 
       Octanol/air (Koa) model:  0.699 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1678 E-12 cm3/molecule-sec
      Half-Life =     1.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9613
      Log Koc:  3.983 

 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 = 3.140 (BCF = 1379)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.657E+004  hours   (2357 days)
    Half-Life from Model Lake : 6.173E+005  hours   (2.572E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.0242          25.2         1000       
   Water     3.16            4.32e+003    1000       
   Soil      81.8            8.64e+003    1000       
   Sediment  15              3.89e+004    0          
     Persistence Time: 8.55e+003 hr




                    

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