Try beta.chemspider
- 1 of 6 defined stereocentres
(2S)-2,6,6,9-Tetramethyltetracyclo[5.4.0.0~2,9~.0~8,10~]undecane
C[C@]12CCCC(C3C1CC4C3C24C)(C)C
InChI=1S/C15H24/c1-13(2)6-5-7-14(3)9-8-10-12(11(9)13)15(10,14)4/h9-12H,5-8H2,1-4H3/t9?,10?,11?,12?,14-,15?/m0/s1
WCEIQUQVIOGRBF-HWRGSQRISA-N
CSID:17345149, http://www.chemspider.com/Chemical-Structure.17345149.html (accessed 10:23, May 4, 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) = 5.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 227.45 (Adapted Stein & Brown method) Melting Pt (deg C): 44.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0859 (Modified Grain method) Subcooled liquid VP: 0.129 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): 0.1974 log Kow used: 5.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0040156 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-001 atm-m3/mole Group Method: 2.39E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.170E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.60 (KowWin est) Log Kaw used: 1.059 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.541 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0985 Biowin2 (Non-Linear Model) : 0.0063 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1112 (months ) Biowin4 (Primary Survey Model) : 3.0926 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4374 Biowin6 (MITI Non-Linear Model): 0.1583 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8071 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.5993 BioHC Half-Life (days) : 39.7455 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 17.2 Pa (0.129 mm Hg) Log Koa (Koawin est ): 4.541 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E-007 Octanol/air (Koa) model: 8.53E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.3E-006 Mackay model : 1.4E-005 Octanol/air (Koa) model: 6.82E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.3520 E-12 cm3/molecule-sec Half-Life = 1.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.725 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.01E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.029E+004 Log Koc: 4.307 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 = 3.616 (BCF = 4127) log Kow used: 5.60 (estimated) Volatilization from Water: Henry LC: 0.28 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: 99.16 percent Total biodegradation: 0.21 percent Total sludge adsorption: 58.89 percent Total to Air: 40.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.24 27.5 1000 Water 5.13 1.44e+003 1000 Soil 40.7 2.88e+003 1000 Sediment 53 1.3e+004 0 Persistence Time: 1.54e+003 hr
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