Try beta.chemspider
- 4 of 4 defined stereocentres
(4aR,5S,6S,8aS)-1,1,4a,5,6-Pentamethyldecahydronaphthalene
C[C@H]1CC[C@@H]2[C@@]([C@H]1C)(CCCC2(C)C)C
InChI=1S/C15H28/c1-11-7-8-13-14(3,4)9-6-10-15(13,5)12(11)2/h11-13H,6-10H2,1-5H3/t11-,12-,13-,15+/m0/s1
CVRSZZJUWRLRDE-PWNZVWSESA-N
CSID:7827642, http://www.chemspider.com/Chemical-Structure.7827642.html (accessed 10:28, May 13, 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) = 6.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 239.29 (Adapted Stein & Brown method) Melting Pt (deg C): 34.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.06 (Modified Grain method) Subcooled liquid VP: 0.0727 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): 0.04291 log Kow used: 6.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011641 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E+000 atm-m3/mole Group Method: 1.25E+000 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.834E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.36 (KowWin est) Log Kaw used: 1.770 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.590 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2805 Biowin2 (Non-Linear Model) : 0.0324 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3144 (weeks-months) Biowin4 (Primary Survey Model) : 3.2402 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3654 Biowin6 (MITI Non-Linear Model): 0.1417 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7120 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.4616 BioHC Half-Life (days) : 289.4453 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.69 Pa (0.0727 mm Hg) Log Koa (Koawin est ): 4.590 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.09E-007 Octanol/air (Koa) model: 9.55E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.12E-005 Mackay model : 2.48E-005 Octanol/air (Koa) model: 7.64E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.3818 E-12 cm3/molecule-sec Half-Life = 0.615 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.384 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.8E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.907E+004 Log Koc: 4.280 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 = 4.194 (BCF = 1.564e+004) log Kow used: 6.36 (estimated) Volatilization from Water: Henry LC: 1.44 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.474 hours Half-Life from Model Lake : 137.1 hours (5.713 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.45 percent Total biodegradation: 0.22 percent Total sludge adsorption: 61.91 percent Total to Air: 37.32 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.458 14.8 1000 Water 3.2 900 1000 Soil 25.3 1.8e+003 1000 Sediment 71 8.1e+003 0 Persistence Time: 2.04e+003 hr
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