Try beta.chemspider
- 3 of 3 defined stereocentres
(1R,6S,7S)-2,6,8,8-Tetramethyltricyclo[5.2.2.0~1,6~]undec-2-ene
CC1=CCCC2(C13CCC2C(C3)(C)C)C
InChI=1S/C15H24/c1-11-6-5-8-14(4)12-7-9-15(11,14)10-13(12,2)3/h6,12H,5,7-10H2,1-4H3/t12-,14+,15+/m1/s1
ZCJQJJWNFDNQGZ-SNPRPXQTSA-N
CSID:9260117, http://www.chemspider.com/Chemical-Structure.9260117.html (accessed 20:12, Apr 26, 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) = 6.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 233.97 (Adapted Stein & Brown method) Melting Pt (deg C): 46.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0593 (Modified Grain method) Subcooled liquid VP: 0.0941 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): 0.03606 log Kow used: 6.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.023329 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.56E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.444E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.46 (KowWin est) Log Kaw used: 1.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.189 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0980 Biowin2 (Non-Linear Model) : 0.0062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1090 (months ) Biowin4 (Primary Survey Model) : 3.0911 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4823 Biowin6 (MITI Non-Linear Model): 0.3406 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8270 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 4.1550 BioHC Half-Life (days) : 14288.8320 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 12.5 Pa (0.0941 mm Hg) Log Koa (Koawin est ): 5.189 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.39E-007 Octanol/air (Koa) model: 3.79E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.64E-006 Mackay model : 1.91E-005 Octanol/air (Koa) model: 3.03E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.2915 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.361 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 1.39E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.019E+004 Log Koc: 4.305 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 = 4.277 (BCF = 1.89e+004) log Kow used: 6.46 (estimated) Volatilization from Water: Henry LC: 0.456 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.464 hours Half-Life from Model Lake : 136.1 hours (5.672 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 98.30 percent Total biodegradation: 0.33 percent Total sludge adsorption: 67.92 percent Total to Air: 30.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0299 1.57 1000 Water 2.04 1.44e+003 1000 Soil 31.5 2.88e+003 1000 Sediment 66.4 1.3e+004 0 Persistence Time: 3.45e+003 hr
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