Try beta.chemspider
- 7 of 7 defined stereocentres
(1R,2S,4S,6S,8S,10R,12R)-12-Bromo-1,8,13,13-tetramethyl-5,9,14-trioxatetracyclo[8.4.0.0~2,6~.0~4,8~]tetradecane
C[C@]1(O[C@]2([C@H](O[C@@]3([C@H]4O[C@H]([C@@H]2C4)C3)C)C[C@H]1Br)C)C
InChI=1S/C15H23BrO3/c1-13(2)10(16)6-12-15(4,19-13)8-5-11-14(3,18-12)7-9(8)17-11/h8-12H,5-7H2,1-4H3/t8-,9-,10+,11-,12+,14-,15+/m0/s1
FWEJHCOQUTYHDL-PDIQHLCYSA-N
CSID:10190134, http://www.chemspider.com/Chemical-Structure.10190134.html (accessed 18:05, Jun 29, 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) = 2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.13 (Adapted Stein & Brown method) Melting Pt (deg C): 123.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.97E-005 (Modified Grain method) Subcooled liquid VP: 0.000565 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): 65.3 log Kow used: 2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 235.55 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-009 atm-m3/mole Group Method: 1.02E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.985E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (KowWin est) Log Kaw used: -7.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.674 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0502 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8337 (months ) Biowin4 (Primary Survey Model) : 2.9157 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1537 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0604 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): 0.0753 Pa (0.000565 mm Hg) Log Koa (Koawin est ): 9.674 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.98E-005 Octanol/air (Koa) model: 0.00116 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00144 Mackay model : 0.00318 Octanol/air (Koa) model: 0.0848 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.9690 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.366 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00231 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 30.25 Log Koc: 1.481 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 = 1.184 (BCF = 15.28) log Kow used: 2.45 (estimated) Volatilization from Water: Henry LC: 1.46E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.299E+005 hours (3.041E+004 days) Half-Life from Model Lake : 7.962E+006 hours (3.318E+005 days) Removal In Wastewater Treatment: Total removal: 2.96 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 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 0.00788 2.73 1000 Water 15.8 1.44e+003 1000 Soil 84.1 2.88e+003 1000 Sediment 0.123 1.3e+004 0 Persistence Time: 2.19e+003 hr
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