Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(1S,2E,6E,8R,10Z,14R)-8-Hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione
C/C/1=C/C(=O)[C@@H](/C(=C/CC(=O)/C(=C/[C@H]2[C@H](C2(C)C)CC1)/C)/C)O
InChI=1S/C20H28O3/c1-12-6-8-15-16(20(15,4)5)11-14(3)17(21)9-7-13(2)19(23)18(22)10-12/h7,10-11,15-16,19,23H,6,8-9H2,1-5H3/b12-10-,13-7+,14-11+/t15-,16+,19-/m1/s1
YHGZVLAKJHCQTC-FNATTYBVSA-N
CSID:4580256, http://www.chemspider.com/Chemical-Structure.4580256.html (accessed 12:49, 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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.84 (Adapted Stein & Brown method) Melting Pt (deg C): 175.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.96E-010 (Modified Grain method) Subcooled liquid VP: 1.07E-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): 1.514 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21238 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.140E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -6.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.096 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5854 Biowin2 (Non-Linear Model) : 0.0476 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4028 (weeks-months) Biowin4 (Primary Survey Model) : 3.3228 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3521 Biowin6 (MITI Non-Linear Model): 0.0458 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0093 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): 1.43E-006 Pa (1.07E-008 mm Hg) Log Koa (Koawin est ): 11.096 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1 Octanol/air (Koa) model: 0.0306 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 0.71 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 252.6883 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.508 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 57.787498 E-17 cm3/molecule-sec Half-Life = 0.020 Days (at 7E11 mol/cm3) Half-Life = 28.557 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 184.8 Log Koc: 2.267 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 = 3.197 (BCF = 1575) log Kow used: 5.06 (estimated) Volatilization from Water: Henry LC: 2.25E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.629E+004 hours (1929 days) Half-Life from Model Lake : 5.051E+005 hours (2.105E+004 days) Removal In Wastewater Treatment: Total removal: 79.52 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.83 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 0.0104 0.324 1000 Water 11.2 900 1000 Soil 59.8 1.8e+003 1000 Sediment 29 8.1e+003 0 Persistence Time: 1.46e+003 hr
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