Try beta.chemspider
- Double-bond stereo
- 2 of 4 defined stereocentres
(1R,3S)-5-[(E)-2-(4-Chlorophenyl)vinyl]-2-adamantanone
Clc1ccc(cc1)\C=C\C43C[C@H]2C(=O)[C@H](CC(C2)C3)C4
InChI=1S/C18H19ClO/c19-16-3-1-12(2-4-16)5-6-18-9-13-7-14(10-18)17(20)15(8-13)11-18/h1-6,13-15H,7-11H2/b6-5+/t13?,14-,15+,18?
SHGHZSFENFNUGN-HLVGTOIVSA-N
CSID:9284068, http://www.chemspider.com/Chemical-Structure.9284068.html (accessed 05:01, Apr 25, 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) = 5.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.24 (Adapted Stein & Brown method) Melting Pt (deg C): 135.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-006 (Modified Grain method) Subcooled liquid VP: 2.79E-005 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): 0.2091 log Kow used: 5.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2023 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.880E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.67 (KowWin est) Log Kaw used: -4.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.931 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2515 Biowin2 (Non-Linear Model) : 0.0052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1242 (months ) Biowin4 (Primary Survey Model) : 3.0929 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2316 Biowin6 (MITI Non-Linear Model): 0.0320 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3028 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): 0.00372 Pa (2.79E-005 mm Hg) Log Koa (Koawin est ): 9.931 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000806 Octanol/air (Koa) model: 0.00209 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0283 Mackay model : 0.0606 Octanol/air (Koa) model: 0.143 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.0368 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 92.6368 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.509 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.386 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0445 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.152E+004 Log Koc: 4.499 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 = 3.669 (BCF = 4663) log Kow used: 5.67 (estimated) Volatilization from Water: Henry LC: 1.34E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 741.7 hours (30.9 days) Half-Life from Model Lake : 8233 hours (343 days) Removal In Wastewater Treatment: Total removal: 90.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.32 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 0.0388 2.71 1000 Water 4.43 1.44e+003 1000 Soil 43.6 2.88e+003 1000 Sediment 51.9 1.3e+004 0 Persistence Time: 3.21e+003 hr
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