Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(4S)-5,5,5-Trichloro-N-methyl-N-[(2E,5S)-6,6,6-trichloro-5-methyl-2-hexenoyl]-L-leucine
C[C@@H](C/C=C/C(=O)N(C)[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)O)C(Cl)(Cl)Cl
InChI=1S/C14H19Cl6NO3/c1-8(13(15,16)17)5-4-6-11(22)21(3)10(12(23)24)7-9(2)14(18,19)20/h4,6,8-10H,5,7H2,1-3H3,(H,23,24)/b6-4+/t8-,9-,10-/m0/s1
FYSJFLMSVGZPJE-ZNSGJFPESA-N
CSID:8799268, http://www.chemspider.com/Chemical-Structure.8799268.html (accessed 23:02, Apr 23, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.34 (Adapted Stein & Brown method) Melting Pt (deg C): 194.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.24E-009 (Modified Grain method) Subcooled liquid VP: 2.57E-007 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): 0.0118 log Kow used: 5.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3378 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.18E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.184E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.88 (KowWin est) Log Kaw used: -11.426 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.306 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2258 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0252 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8616 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2524 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1328 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): 3.43E-005 Pa (2.57E-007 mm Hg) Log Koa (Koawin est ): 17.306 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0875 Octanol/air (Koa) model: 4.97E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.76 Mackay model : 0.875 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.3809 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 49.0409 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.767 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.617 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.817 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3079 Log Koc: 3.488 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 = 0.750 (BCF = 5.623) log Kow used: 5.88 (estimated) Volatilization from Water: Henry LC: 9.18E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.371E+010 hours (5.712E+008 days) Half-Life from Model Lake : 1.496E+011 hours (6.231E+009 days) Removal In Wastewater Treatment: Total removal: 91.57 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.80 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 5.44e-007 4.97 1000 Water 1.35 4.32e+003 1000 Soil 62.7 8.64e+003 1000 Sediment 36 3.89e+004 0 Persistence Time: 1.26e+004 hr
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