Try beta.chemspider
- 6 of 7 defined stereocentres
(2aS,4aR,5R,6S,8R,8aR)-3,6-Dibromo-2a,4a,5,8-tetramethyloctahydrocyclobuta[c]inden-7(8H)-one
C[C@H]1[C@@H](C(=O)[C@@H]([C@]23[C@@]1(CC([C@]2(CC3)C)Br)C)C)Br
InChI=1S/C15H22Br2O/c1-8-11(17)12(18)9(2)15-6-5-13(15,3)10(16)7-14(8,15)4/h8-11H,5-7H2,1-4H3/t8-,9-,10?,11-,13+,14+,15-/m0/s1
DZASHWYZXQVNJH-USMVSSQFSA-N
CSID:10355720, http://www.chemspider.com/Chemical-Structure.10355720.html (accessed 04:23, Jun 28, 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 360.60 (Adapted Stein & Brown method) Melting Pt (deg C): 132.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-005 (Modified Grain method) Subcooled liquid VP: 0.000158 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): 0.2079 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.41895 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.159E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -4.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.201 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0698 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7626 (months ) Biowin4 (Primary Survey Model) : 2.8904 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2118 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3609 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): 0.0211 Pa (0.000158 mm Hg) Log Koa (Koawin est ): 9.201 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000142 Octanol/air (Koa) model: 0.00039 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00512 Mackay model : 0.0113 Octanol/air (Koa) model: 0.0303 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.3757 E-12 cm3/molecule-sec Half-Life = 0.864 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.371 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00819 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5589 Log Koc: 3.747 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 = 3.180 (BCF = 1513) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 1.69E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 675.7 hours (28.15 days) Half-Life from Model Lake : 7534 hours (313.9 days) Removal In Wastewater Treatment: Total removal: 78.94 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.24 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.323 20.7 1000 Water 8.52 1.44e+003 1000 Soil 62.8 2.88e+003 1000 Sediment 28.4 1.3e+004 0 Persistence Time: 2.28e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight