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Mitotane C14H10Cl4 structure – Flashcards

Flashcard maker : Niamh Mitchell

Contents

Experimental Melting Point:
Experimental Solubility:
Safety:
Target Organs:
Compound Source:
Bio Activity:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₄H₁₀Cl₄
Average mass	320.041 Da
Density	1.4±0.1 g/cm³
Boiling Point	398.9±37.0 °C at 760 mmHg
Flash Point	194.2±23.9 °C
Molar Refractivity	79.7±0.3 cm³
Polarizability	31.6±0.5 10^-24cm³
Surface Tension	44.7±3.0 dyne/cm
Molar Volume	233.1±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon
Predicted – Mcule

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  76-78 °C LKT Labs
  [M3576]
  
  77 °C Jean-Claude Bradley Open Melting Point Dataset 21725
  
  76-78 °C LabNetwork LN01289322
- Experimental Solubility:
  
  10 mM in DMSO MedChem Express HY-13690
  
  DMSO 64 mg/mL; Water <1 mg/mL; Ethanol 64 mg/mL MedChem Express http://www.medchemexpress.com/mitotane.html, HY-13690

Miscellaneous

Safety:

40 LKT Labs
[M3576]

H351 LKT Labs
[M3576]

None LKT Labs
[M3576]

Xn LKT Labs
[M3576]
Target Organs:

Immunologic Factors TargetMol T1199
Compound Source:

synthetic Microsource
[00330082]

Bio Activity:

Adrenodoxin TargetMol T1199

Immunology/Inflammation TargetMol T1199

Mitotane(2,4?-DDD), an isomer of DDD and derivative of DDT, is an antineoplastic medication used in the treatment of adrenocortical carcinoma.; IC50 value: ; Target: ; Mitotane alters steroid peripheral metabolism, directly suppresses the adrenal cortex and alters cortisone metabolism leading to hypocortisolism. MedChem Express HY-13690

Others MedChem Express HY-13690

Gas Chromatography

Retention Index (Kovats):

2207 (estimated with error: 72) NIST Spectra mainlib_119004, replib_15065, replib_238423, replib_378517

2130 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 53190; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri

Retention Index (Normal Alkane):

2118 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 53190; Active phase: Ultra-1; 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

2165.8 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 1 min at 100 0C; 100 – 150 0C at 30 deg/min; 2 min at 150 0C; 150 – 205 0C at 3 deg/min; 205 – 240 0C at 10 deg/min; 240 – 260 0C at 2 deg/min; 1 min at 260 0C; CAS no: 53190; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Application of Capillary Gas Chromatography with Mass Selective Detection to Pesticide Residue Analysis, J. Chromatogr., 467, 1989, 85-98.) NIST Spectra nist ri

2143.7 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 53190; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri

2150.9 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.247 mm; Column length: 15 m; Column type: Capillary; Description: 1 min at 90 C; 90-150 C at 20 deg/min; 150-250 C at 5 deg/min; hold at 250 C for elution of last component; CAS no: 53190; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ripley, B.D.; Braun, H.E., Retention time data for organochlorine, organophosphorus, and organonitrogen pesticides on SE-30 capillary column and application of capillary gas chromatography to pesticide residue analysis, J. Ass. Offic. Anal. Chem, 66(5), 1983, 1084-1095.) NIST Spectra nist ri

2130 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 53190; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

2169.9 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57C(2min) => 40C/min=> 130C=> 5C/min=> 200C=> 7C/min=> 270C(10min); CAS no: 53190; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Haib, J.; Hofer, I.; Renaud, J.-M., Analysis of multiple pesticide residues in tobacco using pressurized liquid extraction, automated solid-phase extraction clean-up and gas chromatography-tandem mass spectrometry, J. Chromatogr. A, 1020, 2003, 173-187.) NIST Spectra nist ri

2170.1 (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: 53190; 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

2176 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Description: 80 0C (3 min) ^ 20 0C/min -> 170 0C (7.5 min) ^ 3 0C/min -> 300 0C (7 min); CAS no: 53190; Active phase: Ultra-2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Looser, R.; Ballschmiter, K., Gas chromatographic separation of semivolatile organohalogen compounds on the new stationary phase Optima.delta.-3, J. Chromatogr. A, 836, 1999, 271-284.) NIST Spectra nist ri

3104 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 53190; 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

Retention Index (Linear):

2116 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 1.3 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 53190; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 53190; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365.) NIST Spectra nist ri

2119 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 53190; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 53190; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365.) NIST Spectra nist ri

2123 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 53190; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 53190; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365.) NIST Spectra nist ri

2128 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 1.3 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 53190; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 53190; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365.) NIST Spectra nist ri

2118 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 120 C; End T: 250 C; Start time: 1 min; CAS no: 53190; Active phase: CP Sil 5 CB; Data type: Linear RI; Authors: Wells, D.E.; Gillespie, M.J.; Porter, A.E.A., Dichlorobenzyl alkyl ether homologs as retention index markers and internal standards for the analysis of environmental samples using capillary gas chromatography, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 8, 1985, 443-449.) NIST Spectra nist ri

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

Density:	1.4±0.1 g/cm³
Boiling Point:	398.9±37.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization:	62.4±3.0 kJ/mol
Flash Point:	194.2±23.9 °C
Index of Refraction:	1.599
Molar Refractivity:	79.7±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	1

ACD/LogP:	5.39
ACD/LogD (pH 5.5):	5.84
ACD/BCF (pH 5.5):	16128.64
ACD/KOC (pH 5.5):	35759.03
ACD/LogD (pH 7.4):	5.84
ACD/BCF (pH 7.4):	16128.64
ACD/KOC (pH 7.4):	35759.03
Polar Surface Area:	0 Å²
Polarizability:	31.6±0.5 10^-24cm³
Surface Tension:	44.7±3.0 dyne/cm
Molar Volume:	233.1±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) = 5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 366.75 (Adapted Stein & Brown method)
 Melting Pt (deg C): 114.30 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.69E-005 (Modified Grain method)
 MP (exp database): 77 deg C
 VP (exp database): 1.94E-06 mm Hg at 30 deg C
 Subcooled liquid VP: 6.34E-006 mm Hg (30 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.09024
 log Kow used: 5.87 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.1 mg/L (25 deg C)
 Exper. Ref: BIGGAR,JW & RIGGS,RI (1974)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.019983 mg/L
 Wat Sol (Exper. database match) = 0.10
 Exper. Ref: BIGGAR,JW & RIGGS,RI (1974)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.34E-005 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 8.17E-06 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.887E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.87 (KowWin est)
 Log Kaw used: -3.476 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 9.346
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0622
 Biowin2 (Non-Linear Model) : 0.0002
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.6575 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.7856 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2202
 Biowin6 (MITI Non-Linear Model): 0.0007
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.0084
 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): 0.000845 Pa (6.34E-006 mm Hg)
 Log Koa (Koawin est ): 9.346
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00355 
 Octanol/air (Koa) model: 0.000545 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.114 
 Mackay model : 0.221 
 Octanol/air (Koa) model: 0.0417 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.3442 E-12 cm3/molecule-sec
 Half-Life = 2.462 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 29.546 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.167 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.556E+005
 Log Koc: 5.192 

 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 = 3.823 (BCF = 6645)
 log Kow used: 5.87 (estimated)

 Volatilization from Water:
 Henry LC: 8.17E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 130 hours (5.418 days)
 Half-Life from Model Lake : 1569 hours (65.35 days)

 Removal In Wastewater Treatment:
 Total removal: 91.51 percent
 Total biodegradation: 0.76 percent
 Total sludge adsorption: 90.74 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.177 59.1 1000 
 Water 1.82 4.32e+003 1000 
 Soil 50 8.64e+003 1000 
 Sediment 48 3.89e+004 0 
 Persistence Time: 8.48e+003 hr

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Mitotane C14H10Cl4 structure – Flashcards

Experimental Melting Point:

Experimental Solubility:

Safety:

Target Organs:

Compound Source:

Bio Activity:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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