ChemSpider 2D Image | ENDRIN ALDEHYDE | C12H8Cl6O

ENDRIN ALDEHYDE

  • Molecular FormulaC12H8Cl6O
  • Average mass380.909 Da
  • Monoisotopic mass377.870636 Da
  • ChemSpider ID455799

More details:

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

1,2,4-Methenocyclopenta[cd]pentalene-5-carboxaldehyde, 2,2a,3,3,4,7-hexachlorodecahydro-, (1R,2R,2aR,4S,4aS,5R,6aR,6bR,7S)-rel-
2,3,6-Methenocycloprop[cd]azulene-5-carboxaldehyde, 1,1,2,2a,6a,6b-hexachlorodecahydro- [ACD/Index Name]
3,4,5,6,6,7-Hexachloropentacyclo[6.3.0.02,4.03,7.05,9]undecane-10-carbaldehyde [ACD/IUPAC Name]
3,4,5,6,6,7-Hexachloropentacyclo[6.3.0.02,4.03,7.05,9]undécane-10-carbaldéhyde [French] [ACD/IUPAC Name]
3,4,5,6,6,7-Hexachlorpentacyclo[6.3.0.02,4.03,7.05,9]undecan-10-carbaldehyd [German] [ACD/IUPAC Name]
ENDRIN ALDEHYDE
1,2,4-Methenocyclopenta(cd)pentalene-5-carboxaldehyde, 2,2a,3,3,4,7-hexachlorodecahydro-, (1α,2β,2aβ,4β,4aβ,5β,6aβ,6bβ,7R*)-
1,2,4-Methenocyclopenta[cd]pentalene-5-carboxaldehyde, 2,2a,3,3,4,7-hexachlorodecahydro-, (1α,2β,2aβ,4β,4aβ,5β,6aβ,6bβ,7R*)-

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

  • Miscellaneous

    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Aldehyde; Pollutant; Synthetic Compound Toxin, Toxin-Target Database T3D0069
  • Gas Chromatography

    • Retention Index (Kovats):

      1830 (estimated with error: 174) NIST Spectra mainlib_114997, replib_76093, replib_378542, replib_290129

    • Retention Index (Normal Alkane):

      2250.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(2min) =>15C/min =>190C(4min) => 10C/min => 290C(6min); CAS no: 7421934; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Goncalves, C.; Alpendurada, M.F., Solid-phase micro-extraction-gas chromatography-(tandem) mass spectrometry as a tool for pesticide residue analysis in water samples at high sensitivity and selectivity with confirmation capabilities, J. Chromatogr. A, 1026, 2004, 239-250.) NIST Spectra nist ri
      2278.1 (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: 7421934; 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
      2256.4 (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(3.5min)=>25C/min =>180C(10min) =>10C/min =>300C; CAS no: 7421934; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Prados-Rosales, R.C.; Luque Garcia, J.L.; Luque de Castro, M.D., Rapid analytical method for the determination of pesticide residues in sunflower seeds based on focused microwave-assisted Soxhlet extraction prior to gas chromatography-tandem mass spectrometry, J. Chromatogr. A, 993, 2003, 121-129.) NIST Spectra nist ri
      2258.1 (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: 7421934; 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
      2277.5 (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: 7421934; 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
      2273.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57 0C (1 min) ^ 15 0C/min -> 130 0C (1 min) ^ 2.3 0C/min -> 270 0C (20 min); CAS no: 7421934; Active phase: DB-5; Data type: Normal alkane RI; Authors: Bernal, J.L.; del Nozal, M.J.; Atienza, J.; Jimenez, J.J., Multidetermination of PCBs and pesticides by use of a dual GC column-dual detector system, Chromatographia, 33(1/2), 1992, 67-76.) NIST Spectra nist ri
      2261.3 (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: 7421934; 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: 435.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 183.6±29.3 °C
Index of Refraction: 1.675
Molar Refractivity: 76.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 196.22
ACD/KOC (pH 5.5): 1523.19
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 196.22
ACD/KOC (pH 7.4): 1523.19
Polar Surface Area: 17 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 63.8±5.0 dyne/cm
Molar Volume: 204.1±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-005  (Modified Grain method)
    VP  (exp database):  2.00E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 2.6E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.216
       log Kow used: 4.12 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.024 mg/L ( deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.075621 mg/L
    Wat Sol (Exper. database match) =  0.02
       Exper. Ref:  SHIU,WY ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.18E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.007E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -3.767  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7372
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.2800  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1240  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4169
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7232
 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):  0.000347 Pa (2.6E-006 mm Hg)
  Log Koa (Koawin est  ): 7.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00865 
       Octanol/air (Koa) model:  1.89E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.238 
       Mackay model           :  0.409 
       Octanol/air (Koa) model:  0.00151 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1267 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.124 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.324 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.08E+004
      Log Koc:  4.033 

 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 = 2.473 (BCF = 297)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      275.4  hours   (11.47 days)
    Half-Life from Model Lake :       3168  hours   (132 days)

 Removal In Wastewater Treatment:
    Total removal:              35.95  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.43  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0808          8.25         1000       
   Water     6.22            4.32e+003    1000       
   Soil      90              8.64e+003    1000       
   Sediment  3.66            3.89e+004    0          
     Persistence Time: 4.51e+003 hr

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