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2-(2,3-Dimethyl-3-buten-1-yl)-3-ethyl-1,3-dimethylcyclohexene
CCC1(CCCC(=C1CC(C)C(=C)C)C)C
InChI=1S/C16H28/c1-7-16(6)10-8-9-13(4)15(16)11-14(5)12(2)3/h14H,2,7-11H2,1,3-6H3
ZRINCZUYERVHLK-UHFFFAOYSA-N
CSID:4933127, http://www.chemspider.com/Chemical-Structure.4933127.html (accessed 06:25, Jun 1, 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) = 7.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 259.34 (Adapted Stein & Brown method) Melting Pt (deg C): 30.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0244 (Modified Grain method) Subcooled liquid VP: 0.0273 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): 0.002544 log Kow used: 7.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17417 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E+000 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.781E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.72 (KowWin est) Log Kaw used: 2.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.719 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4587 Biowin2 (Non-Linear Model) : 0.1366 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5000 (weeks-months) Biowin4 (Primary Survey Model) : 3.3763 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2458 Biowin6 (MITI Non-Linear Model): 0.1400 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5170 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.3567 BioHC Half-Life (days) : 22.7348 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.64 Pa (0.0273 mm Hg) Log Koa (Koawin est ): 5.719 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.24E-007 Octanol/air (Koa) model: 1.29E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.98E-005 Mackay model : 6.59E-005 Octanol/air (Koa) model: 1.03E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.8326 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.751 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 49.259373 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 33.501 Min Fraction sorbed to airborne particulates (phi): 4.78E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.632E+004 Log Koc: 4.560 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 = 3.825 (BCF = 6679) log Kow used: 7.72 (estimated) Volatilization from Water: Henry LC: 2.45 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.515 hours Half-Life from Model Lake : 141 hours (5.876 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.78 percent Total biodegradation: 0.50 percent Total sludge adsorption: 77.74 percent Total to Air: 18.55 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00686 0.407 1000 Water 1.97 900 1000 Soil 27.4 1.8e+003 1000 Sediment 70.6 8.1e+003 0 Persistence Time: 3.01e+003 hr
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