- 5 of 5 defined stereocentres
(1R,2S,6S,7S,8S)-8-Isopropyl-1-methyl-3-methylenetricyclo[4.4.0.0~2,7~]decane
CC(C)[C@@H]1CC[C@@]2([C@@H]3[C@H]1[C@H]2C(=C)CC3)C
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12-,13-,14+,15+/m0/s1
UPVZPMJSRSWJHQ-BTFPBAQTSA-N
CSID:10306774, http://www.chemspider.com/Chemical-Structure.10306774.html (accessed 18:10, Nov 30, 2023)
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) = 5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 236.77 (Adapted Stein & Brown method) Melting Pt (deg C): 37.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0637 (Modified Grain method) Subcooled liquid VP: 0.0822 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): 0.271 log Kow used: 5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.022729 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.321E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.44 (KowWin est) Log Kaw used: 1.078 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.362 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4663 Biowin2 (Non-Linear Model) : 0.1657 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5354 (weeks-months) Biowin4 (Primary Survey Model) : 3.3995 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2634 Biowin6 (MITI Non-Linear Model): 0.0737 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3720 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.8822 BioHC Half-Life (days) : 762.4256 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 11 Pa (0.0822 mm Hg) Log Koa (Koawin est ): 4.362 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.74E-007 Octanol/air (Koa) model: 5.65E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.89E-006 Mackay model : 2.19E-005 Octanol/air (Koa) model: 4.52E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.1295 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.941 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 1.59E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.368E+004 Log Koc: 4.374 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 = 3.491 (BCF = 3101) log Kow used: 5.44 (estimated) Volatilization from Water: Henry LC: 0.293 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.462 hours Half-Life from Model Lake : 135.8 hours (5.659 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.29 percent Total biodegradation: 0.19 percent Total sludge adsorption: 56.67 percent Total to Air: 42.43 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.337 3.32 1000 Water 8.22 900 1000 Soil 44.6 1.8e+003 1000 Sediment 46.8 8.1e+003 0 Persistence Time: 905 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight