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2-(2-Bromo-2-propen-1-yl)-4-(2-methyl-2-propanyl)-1-vinylcyclohexanol
CC(C)(C)C1CCC(C(C1)CC(=C)Br)(C=C)O
InChI=1S/C15H25BrO/c1-6-15(17)8-7-12(14(3,4)5)10-13(15)9-11(2)16/h6,12-13,17H,1-2,7-10H2,3-5H3
QHOWGNCGCIBFEI-UHFFFAOYSA-N
CSID:432769, http://www.chemspider.com/Chemical-Structure.432769.html (accessed 06:15, Apr 30, 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): 322.61 (Adapted Stein & Brown method) Melting Pt (deg C): 94.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.68E-006 (Modified Grain method) Subcooled liquid VP: 3.13E-005 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): 0.3702 log Kow used: 5.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2939 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.94E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.153E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.88 (KowWin est) Log Kaw used: -3.547 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.427 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1901 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1381 (months ) Biowin4 (Primary Survey Model) : 3.1416 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2135 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3348 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): 0.00417 Pa (3.13E-005 mm Hg) Log Koa (Koawin est ): 9.427 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000719 Octanol/air (Koa) model: 0.000656 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0253 Mackay model : 0.0544 Octanol/air (Koa) model: 0.0499 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.4095 E-12 cm3/molecule-sec Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.024 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.334250 E-17 cm3/molecule-sec Half-Life = 3.429 Days (at 7E11 mol/cm3) Half-Life = 82.286 Hrs Fraction sorbed to airborne particulates (phi): 0.0398 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1555 Log Koc: 3.192 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 = 3.829 (BCF = 6747) log Kow used: 5.88 (estimated) Volatilization from Water: Henry LC: 6.94E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 148.2 hours (6.175 days) Half-Life from Model Lake : 1762 hours (73.43 days) Removal In Wastewater Treatment: Total removal: 91.57 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.79 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 0.0501 3.86 1000 Water 3.45 1.44e+003 1000 Soil 39.4 2.88e+003 1000 Sediment 57.1 1.3e+004 0 Persistence Time: 3.54e+003 hr
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