Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(1S,2S,4R,5S)-1,2,4-Trichloro-5-[(E)-2-chlorovinyl]-1,5-dimethylcyclohexane
C[C@]1(C[C@]([C@H](C[C@H]1Cl)Cl)(C)Cl)/C=C/Cl
InChI=1S/C10H14Cl4/c1-9(3-4-11)6-10(2,14)8(13)5-7(9)12/h3-4,7-8H,5-6H2,1-2H3/b4-3+/t7-,8+,9-,10+/m1/s1
UIRLQTKDEMKKKG-QWDTXXANSA-N
CSID:4946533, http://www.chemspider.com/Chemical-Structure.4946533.html (accessed 17:00, Jul 10, 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) = 5.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 279.97 (Adapted Stein & Brown method) Melting Pt (deg C): 68.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00221 (Modified Grain method) Subcooled liquid VP: 0.00562 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): 0.2059 log Kow used: 5.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.99248 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.74E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.898E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.75 (KowWin est) Log Kaw used: -0.400 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1973 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4722 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7402 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1081 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3583 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): 0.749 Pa (0.00562 mm Hg) Log Koa (Koawin est ): 6.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4E-006 Octanol/air (Koa) model: 3.47E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000145 Mackay model : 0.00032 Octanol/air (Koa) model: 2.77E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.4392 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 17.0352 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 8.313 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 7.535 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.012513 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.025025 E-17 cm3/molecule-sec [Trans-] Half-Life = 91.588 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 45.794 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000232 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9594 Log Koc: 3.982 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 = 3.731 (BCF = 5377) log Kow used: 5.75 (estimated) Volatilization from Water: Henry LC: 0.00974 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.795 hours Half-Life from Model Lake : 158.9 hours (6.621 days) Removal In Wastewater Treatment: Total removal: 92.86 percent Total biodegradation: 0.62 percent Total sludge adsorption: 82.44 percent Total to Air: 9.80 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.171 16.5 1000 Water 1.52 4.32e+003 1000 Soil 65.3 8.64e+003 1000 Sediment 33 3.89e+004 0 Persistence Time: 5.84e+003 hr
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