- Double-bond stereo
- 3 of 3 defined stereocentres
(1R,2R,4R)-2-Bromo-1-chloro-4-[(E)-2-chlorovinyl]-1-methyl-5-methylenecyclohexane
C[C@]1(CC(=C)[C@H](C[C@H]1Br)/C=C/Cl)Cl
InChI=1S/C10H13BrCl2/c1-7-6-10(2,13)9(11)5-8(7)3-4-12/h3-4,8-9H,1,5-6H2,2H3/b4-3+/t8-,9+,10+/m0/s1
PHJVUZPRYAGZPD-RPYIUOHFSA-N
CSID:4945328, http://www.chemspider.com/Chemical-Structure.4945328.html (accessed 10:29, Apr 19, 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) = 5.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 272.66 (Adapted Stein & Brown method) Melting Pt (deg C): 62.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00364 (Modified Grain method) Subcooled liquid VP: 0.00823 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): 0.2409 log Kow used: 5.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1744 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 : 7.96E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.647E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.62 (KowWin est) Log Kaw used: -0.488 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.108 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1594 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0420 (months ) Biowin4 (Primary Survey Model) : 3.1187 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1232 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2968 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): 1.1 Pa (0.00823 mm Hg) Log Koa (Koawin est ): 6.108 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.73E-006 Octanol/air (Koa) model: 3.15E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.87E-005 Mackay model : 0.000219 Octanol/air (Koa) model: 2.52E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.8968 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 69.4928 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.890 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.847 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.281331 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.362663 E-17 cm3/molecule-sec [Trans-] Half-Life = 21.465 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 20.184 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000159 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6281 Log Koc: 3.798 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 = 3.628 (BCF = 4243) log Kow used: 5.62 (estimated) Volatilization from Water: Henry LC: 0.00796 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.844 hours Half-Life from Model Lake : 161.4 hours (6.726 days) Removal In Wastewater Treatment: Total removal: 92.14 percent Total biodegradation: 0.61 percent Total sludge adsorption: 80.96 percent Total to Air: 10.57 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0964 3.21 1000 Water 3.51 1.44e+003 1000 Soil 58.8 2.88e+003 1000 Sediment 37.6 1.3e+004 0 Persistence Time: 2.28e+003 hr
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