Try beta.chemspider
- 3 of 3 defined stereocentres
(1R,3aR,9bS)-7,9-Dibromo-6-hydroxy-1-isopropyl-3a,8-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4,5-dione
CC1=C(C2=C(C(=C1Br)O)C(=O)C(=O)[C@]3([C@@H]2[C@H](CC3)C(C)C)C)Br
InChI=1S/C18H20Br2O3/c1-7(2)9-5-6-18(4)12(9)10-11(16(22)17(18)23)15(21)14(20)8(3)13(10)19/h7,9,12,21H,5-6H2,1-4H3/t9-,12-,18-/m1/s1
XKEGJOWTEPEJJA-YHRQMHJJSA-N
CSID:8654016, http://www.chemspider.com/Chemical-Structure.8654016.html (accessed 09:13, Apr 25, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.55 (Adapted Stein & Brown method) Melting Pt (deg C): 212.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-012 (Modified Grain method) Subcooled liquid VP: 1.93E-010 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): 0.5656 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.095431 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.32E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.025E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -9.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.917 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4185 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2234 (months ) Biowin4 (Primary Survey Model) : 3.2537 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1717 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7075 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): 2.57E-008 Pa (1.93E-010 mm Hg) Log Koa (Koawin est ): 13.917 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 117 Octanol/air (Koa) model: 20.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.2405 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.167 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.869699 E-17 cm3/molecule-sec Half-Life = 0.129 Days (at 7E11 mol/cm3) Half-Life = 3.101 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 73.99 Log Koc: 1.869 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 = 2.417 (BCF = 261.5) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 3.32E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.717E+008 hours (1.549E+007 days) Half-Life from Model Lake : 4.055E+009 hours (1.689E+008 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 0.0308 1.81 1000 Water 11.4 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 3.87 1.3e+004 0 Persistence Time: 2.01e+003 hr
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