Try beta.chemspider
- 5 of 6 defined stereocentres
(1R,5R,9S,10R,12R,14R)-5-Bromo-11,11,14-trimethyl-15-oxotetracyclo[7.5.1.0~1,5~.0~10,12~]pentadec-6-ene-7-carbaldehyde
Br[C@]43/C=C(/C=O)C[C@@H]1C(=O)[C@]4([C@@H](C[C@@H]2[C@H]1C2(C)C)C)CCC3
InChI=1S/C19H25BrO2/c1-11-7-14-15(17(14,2)3)13-8-12(10-21)9-18(20)5-4-6-19(11,18)16(13)22/h9-11,13-15H,4-8H2,1-3H3/t11-,13+,14-,15+,18-,19?/m1/s1
FASDJFIWYJLEMN-RAQORWLISA-N
CSID:9512450, http://www.chemspider.com/Chemical-Structure.9512450.html (accessed 22:34, May 21, 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) = 4.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.74 (Adapted Stein & Brown method) Melting Pt (deg C): 165.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-007 (Modified Grain method) Subcooled liquid VP: 6.03E-006 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): 0.315 log Kow used: 4.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6318 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.71E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.296E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.92 (KowWin est) Log Kaw used: -6.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.421 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2671 Biowin2 (Non-Linear Model) : 0.0063 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7843 (months ) Biowin4 (Primary Survey Model) : 3.0702 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6099 Biowin6 (MITI Non-Linear Model): 0.0452 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8314 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): 0.000804 Pa (6.03E-006 mm Hg) Log Koa (Koawin est ): 11.421 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00373 Octanol/air (Koa) model: 0.0647 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.119 Mackay model : 0.23 Octanol/air (Koa) model: 0.838 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.6457 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.017 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec Half-Life = 6.297 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.174 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4365 Log Koc: 3.640 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 = 3.088 (BCF = 1224) log Kow used: 4.92 (estimated) Volatilization from Water: Henry LC: 7.71E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.451E+005 hours (6048 days) Half-Life from Model Lake : 1.584E+006 hours (6.598E+004 days) Removal In Wastewater Treatment: Total removal: 75.01 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.35 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 0.0248 3.93 1000 Water 7.35 1.44e+003 1000 Soil 73.8 2.88e+003 1000 Sediment 18.8 1.3e+004 0 Persistence Time: 2.89e+003 hr
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