Try beta.chemspider
- 5 of 7 defined stereocentres
1-[(1S,4S,4aS,6R,8aS)-4-Acetoxy-6-bromo-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]-3-hydroxy-3-methyl-4-penten-2-yl acetate
CC(=O)O[C@@H]1[C@H]2[C@]([C@H](C(=C)C1)CC(OC(=O)C)C(O)(C=C)C)(CC[C@H]([C@]2(C)C)Br)C
InChI=1S/C24H37BrO5/c1-9-24(8,28)20(30-16(4)27)13-17-14(2)12-18(29-15(3)26)21-22(5,6)19(25)10-11-23(17,21)7/h9,17-21,28H,1-2,10-13H2,3-8H3/t17-,18-,19+,20?,21+,23-,24?/m0/s1
HPFWMQVWLKRZSO-ULDUZWPPSA-N
CSID:10182470, http://www.chemspider.com/Chemical-Structure.10182470.html (accessed 02:57, Jul 2, 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) = 6.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.47 (Adapted Stein & Brown method) Melting Pt (deg C): 170.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-010 (Modified Grain method) Subcooled liquid VP: 6.76E-009 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): 0.01203 log Kow used: 6.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.039857 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.88E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.131E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.30 (KowWin est) Log Kaw used: -8.700 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.000 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2668 Biowin2 (Non-Linear Model) : 0.0048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7994 (months ) Biowin4 (Primary Survey Model) : 3.1803 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3961 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6510 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): 9.01E-007 Pa (6.76E-009 mm Hg) Log Koa (Koawin est ): 15.000 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.33 Octanol/air (Koa) model: 245 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.0174 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.167 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.375000 E-17 cm3/molecule-sec Half-Life = 0.833 Days (at 7E11 mol/cm3) Half-Life = 20.003 Hrs Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5635 Log Koc: 3.751 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.363E-002 L/mol-sec Kb Half-Life at pH 8: 85.678 days Kb Half-Life at pH 7: 2.346 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.149 (BCF = 1.408e+004) log Kow used: 6.30 (estimated) Volatilization from Water: Henry LC: 4.88E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.643E+007 hours (1.101E+006 days) Half-Life from Model Lake : 2.884E+008 hours (1.202E+007 days) Removal In Wastewater Treatment: Total removal: 93.09 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.31 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 0.00982 2.09 1000 Water 2.01 1.44e+003 1000 Soil 41.2 2.88e+003 1000 Sediment 56.8 1.3e+004 0 Persistence Time: 4.9e+003 hr
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