Try beta.chemspider
- 1 of 1 defined stereocentres
(9aS)-4-Bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one
CCCC[C@@]12CCC(=O)C(=C1c3ccc(cc3C2)O)Br
InChI=1S/C17H19BrO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3/t17-/m0/s1
FTEBGBCQCYMDPH-KRWDZBQOSA-N
CSID:10160319, http://www.chemspider.com/Chemical-Structure.10160319.html (accessed 14:40, Apr 26, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.10 (Adapted Stein & Brown method) Melting Pt (deg C): 175.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-008 (Modified Grain method) Subcooled liquid VP: 4.84E-007 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): 2.199 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8374 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.36E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.648E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -8.862 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.682 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6436 Biowin2 (Non-Linear Model) : 0.0064 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5325 (weeks-months) Biowin4 (Primary Survey Model) : 3.4640 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2182 Biowin6 (MITI Non-Linear Model): 0.0185 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4177 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): 6.45E-005 Pa (4.84E-007 mm Hg) Log Koa (Koawin est ): 13.682 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0465 Octanol/air (Koa) model: 11.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.627 Mackay model : 0.788 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.9569 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.126 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.294000 E-17 cm3/molecule-sec Half-Life = 3.898 Days (at 7E11 mol/cm3) Half-Life = 93.551 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.707 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.917E+004 Log Koc: 4.465 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 = 3.013 (BCF = 1032) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 3.36E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.19E+007 hours (1.329E+006 days) Half-Life from Model Lake : 3.48E+008 hours (1.45E+007 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 0.000684 2.2 1000 Water 8.98 900 1000 Soil 77.2 1.8e+003 1000 Sediment 13.8 8.1e+003 0 Persistence Time: 2.11e+003 hr
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