Dicofol C14H9Cl5O structure

C14H9Cl5O structure
Molecular Formula C14H9Cl5O
Average mass 370.486 Da
Density 1.5±0.1 g/cm3
Boiling Point 454.7±40.0 °C at 760 mmHg
Flash Point 228.8±27.3 °C
Molar Refractivity 85.6±0.3 cm3
Polarizability 33.9±0.5 10-24cm3
Surface Tension 51.8±3.0 dyne/cm
Molar Volume 241.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white or grey powder, or colourless crystals Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents.Hydrolyzes in basic solution. Corrodes some metals. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 575 mg kg-1, ORL-MUS LD50 420 mg kg-1, SKN-RAT LD50 100 mg kg-1, SKN-RBT LD50 1870 mg kg-1, IPR-RAT LD50 1150 mg kg-1, ORL-CKN LD50 4365 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, adequate ventilation, gloves. Oxford University Chemical Safety Data (No longer updated) More details
      Xn,N Abblis Chemicals AB1004845
  • Gas Chromatography
    • Retention Index (Kovats):

      2405 (estimated with error: 89) NIST Spectra mainlib_157201, replib_23552, replib_318589, replib_53910
    • Retention Index (Normal Alkane):

      2467.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>20C/min =>120C => 5C/min => 300C(10min); CAS no: 115322; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of 124 pesticides with capillary GC-FTD and GC-ECD, 2003.) NIST Spectra nist ri
      2481.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(0.5min) =>10C/min=>270C(0.1min) =>25C/min =>290C(2min); CAS no: 115322; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Soleas, G.J.; Yan, J.; Hom, K.; Goldberg, D.M., Multiresidue analysis of seventeen pesticides in wine by gas chromatography with mass-selective detection, J. Chromatogr. A, 882, 2000, 205-212.) NIST Spectra nist ri
      2502 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 115322; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      2463.9 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 85 0C (1 min) ^ 40 0C/min -> 150 0C (2 min) ^ 10 0C/min -> 280 0C (20 min); CAS no: 115322; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Holland, P.T.; McNaughton, D.E.; Malcolm, C.P., Multiresidue analysis of pesticides in wines by solid-phase extraction, J. AOAC Int., 77(1), 1994, 79-86.) NIST Spectra nist ri
      2459.1 (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: 115322; 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
      2900 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 115322; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 454.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 228.8±27.3 °C
Index of Refraction: 1.626
Molar Refractivity: 85.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6644.36
ACD/KOC (pH 5.5): 18954.06
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6641.09
ACD/KOC (pH 7.4): 18944.74
Polar Surface Area: 20 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 241.8±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) = 5.81
 Log Kow (Exper. database match) = 5.02
 Exper. Ref: Saito,H et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 397.63 (Adapted Stein & Brown method)
 Melting Pt (deg C): 148.32 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.89E-008 (Modified Grain method)
 MP (exp database): 77.5 deg C
 BP (exp database): 193 @ 360 mm Hg deg C
 VP (exp database): 3.98E-07 mm Hg at 25 deg C
 Subcooled liquid VP: 1.32E-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): 0.7772
 log Kow used: 5.02 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.8 mg/L (25 deg C)
 Exper. Ref: TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.30736 mg/L
 Wat Sol (Exper. database match) = 0.80
 Exper. Ref: TOMLIN,C (1997)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Benzyl Alcohols
 Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.59E-010 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 2.42E-07 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.322E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.02 (exp database)
 Log Kaw used: -5.005 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 10.025
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.4957
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.0235 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.3738 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1735
 Biowin6 (MITI Non-Linear Model): 0.0002
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.4443
 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): 0.000176 Pa (1.32E-006 mm Hg)
 Log Koa (Koawin est ): 10.025
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.017 
 Octanol/air (Koa) model: 0.0026 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.381 
 Mackay model : 0.577 
 Octanol/air (Koa) model: 0.172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.4310 E-12 cm3/molecule-sec
 Half-Life = 3.117 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 37.409 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.479 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.051E+004
 Log Koc: 4.021 

 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 = 3.165 (BCF = 1464)
 log Kow used: 5.02 (expkow database)

 Volatilization from Water:
 Henry LC: 2.42E-007 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 4659 hours (194.1 days)
 Half-Life from Model Lake : 5.098E+004 hours (2124 days)

 Removal In Wastewater Treatment:
 Total removal: 78.33 percent
 Total biodegradation: 0.68 percent
 Total sludge adsorption: 77.64 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 0.113 74.8 1000 
 Water 3.44 4.32e+003 1000 
 Soil 79 8.64e+003 1000 
 Sediment 17.5 3.89e+004 0 
 Persistence Time: 7.59e+003 hr




 

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