Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(1R,3Z,5S)-3-[(2E)-2-{(3aS,7aS)-1-[(2S,4E)-6-Ethyl-6-hydroxy-4-octen-2-yl]-7a-methyl-3,3a,5,6,7,7a-hexahydro-4H-inden-4-ylidene}ethylidene]-5-fluoro-4-methylenecyclohexanol (non-preferred name)
CCC(CC)(/C=C/C[C@H](C)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)F)O)C)O
InChI=1S/C29H43FO2/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(31)19-27(30)21(23)4/h8,12-14,17,20,24,26-27,31-32H,4,6-7,9-11,15-16,18-19H2,1-3,5H3/b17-8+,22-12+,23-13-/t20-,24+,26-,27-,28+/m0/s1
LRLWXBHFPGSUOX-GJQYOBCGSA-N
CSID:9571500, http://www.chemspider.com/Chemical-Structure.9571500.html (accessed 04:49, 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) = 9.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.52 (Adapted Stein & Brown method) Melting Pt (deg C): 213.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.94E-013 (Modified Grain method) Subcooled liquid VP: 5E-011 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): 8.767e-006 log Kow used: 9.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010704 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.282E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.69 (KowWin est) Log Kaw used: -2.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.649 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3277 Biowin2 (Non-Linear Model) : 0.0037 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9567 (months ) Biowin4 (Primary Survey Model) : 3.0317 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0072 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2222 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): 6.67E-009 Pa (5E-011 mm Hg) Log Koa (Koawin est ): 12.649 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 450 Octanol/air (Koa) model: 1.09 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 408.7231 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 416.3231 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 18.842 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 18.498 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 49.578747 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 50.147499 E-17 cm3/molecule-sec [Trans-] Half-Life = 33.285 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 32.908 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.267E+005 Log Koc: 5.630 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 = 1.123 (BCF = 13.26) log Kow used: 9.69 (estimated) Volatilization from Water: Henry LC: 2.69E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 47.94 hours (1.997 days) Half-Life from Model Lake : 699.4 hours (29.14 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00297 0.295 1000 Water 1.39 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.69e+003 hr
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