Try beta.chemspider
- 6 of 6 defined stereocentres
(1S,2S,4aS,6R,8aR)-6-Bromo-1-[(3R)-3-hydroxy-3-methyl-4-penten-1-yl]-2,5,5,8a-tetramethyldecahydro-2-naphthalenol
C[C@](O)(C=C)CC[C@@H]2[C@@](C)(O)CC[C@H]1[C@@]2(C)CC[C@@H](Br)C1(C)C
InChI=1S/C20H35BrO2/c1-7-18(4,22)11-8-15-19(5)12-10-16(21)17(2,3)14(19)9-13-20(15,6)23/h7,14-16,22-23H,1,8-13H2,2-6H3/t14-,15+,16-,18+,19-,20+/m1/s1
ZOMPGFXUEOKUFB-LZHQGQFHSA-N
CSID:10472309, http://www.chemspider.com/Chemical-Structure.10472309.html (accessed 04:01, Jul 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) = 6.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.52 (Adapted Stein & Brown method) Melting Pt (deg C): 158.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-009 (Modified Grain method) Subcooled liquid VP: 5.67E-008 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): 0.01608 log Kow used: 6.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.53561 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.58E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.798E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.27 (KowWin est) Log Kaw used: -4.835 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.105 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2188 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5235 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7104 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1625 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0699 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.56E-006 Pa (5.67E-008 mm Hg) Log Koa (Koawin est ): 11.105 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.397 Octanol/air (Koa) model: 0.0313 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.935 Mackay model : 0.969 Octanol/air (Koa) model: 0.714 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.1991 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.244 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1250 Log Koc: 3.097 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 = 4.131 (BCF = 1.351e+004) log Kow used: 6.27 (estimated) Volatilization from Water: Henry LC: 3.58E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3221 hours (134.2 days) Half-Life from Model Lake : 3.53E+004 hours (1471 days) Removal In Wastewater Treatment: Total removal: 93.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.24 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0167 4.36 1000 Water 1.18 4.32e+003 1000 Soil 46.5 8.64e+003 1000 Sediment 52.3 3.89e+004 0 Persistence Time: 1.01e+004 hr
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