Try beta.chemspider
- 2 of 3 defined stereocentres
(1S,5R)-1-[2-(2-Bromo-3-hydroxy-1-cyclohexen-1-yl)-2-propen-1-yl]-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-one
Br\C3=C(/C(=C)C[C@]/12C(=O)[C@H](C\C=C\1C)C2(C)C)CCCC3O
InChI=1S/C19H25BrO2/c1-11(13-6-5-7-15(21)16(13)20)10-19-12(2)8-9-14(17(19)22)18(19,3)4/h8,14-15,21H,1,5-7,9-10H2,2-4H3/t14-,15?,19+/m0/s1
SQPFQJSUAKAZSQ-CTHAPGQVSA-N
CSID:9902949, http://www.chemspider.com/Chemical-Structure.9902949.html (accessed 13:57, Jun 14, 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) = 5.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.46 (Adapted Stein & Brown method) Melting Pt (deg C): 172.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-009 (Modified Grain method) Subcooled liquid VP: 3.76E-008 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): 0.1771 log Kow used: 5.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1561 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.067E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.81 (KowWin est) Log Kaw used: -7.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.852 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3252 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1341 (months ) Biowin4 (Primary Survey Model) : 3.1564 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3092 Biowin6 (MITI Non-Linear Model): 0.0092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5669 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): 5.01E-006 Pa (3.76E-008 mm Hg) Log Koa (Koawin est ): 12.852 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.598 Octanol/air (Koa) model: 1.75 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.956 Mackay model : 0.98 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 175.3387 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.732 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 38.536224 E-17 cm3/molecule-sec Half-Life = 0.030 Days (at 7E11 mol/cm3) Half-Life = 42.823 Min Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1979 Log Koc: 3.296 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 = 3.773 (BCF = 5930) log Kow used: 5.81 (estimated) Volatilization from Water: Henry LC: 2.22E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.041E+005 hours (2.1E+004 days) Half-Life from Model Lake : 5.499E+006 hours (2.291E+005 days) Removal In Wastewater Treatment: Total removal: 91.15 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.38 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 0.00625 0.48 1000 Water 3.72 1.44e+003 1000 Soil 41.1 2.88e+003 1000 Sediment 55.2 1.3e+004 0 Persistence Time: 3.5e+003 hr
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