Try beta.chemspider
- Double-bond stereo
- 9 of 9 defined stereocentres
(1R,4R,6R,7S)-7-[(1E)-2-{(1R,6S,7S,8S)-8-[(1R,2E)-1-Hydroxy-2-methyl-2-buten-1-yl]-2,4,6,8-tetramethylbicyclo[4.2.0]octa-2,4-dien-7-yl}-1-propen-1-yl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-di one
C/C=C(\C)/[C@H]([C@]1([C@@H]2C(=CC(=C[C@@]2([C@@H]1/C(=C/[C@@]3([C@H]4[C@H](C(=O)[C@@]3(C(=O)O4)C)C)C)/C)C)C)C)C)O
InChI=1S/C29H40O4/c1-11-16(3)22(30)28(9)20-17(4)12-15(2)13-26(20,7)21(28)18(5)14-27(8)24-19(6)23(31)29(27,10)25(32)33-24/h11-14,19-22,24,30H,1-10H3/b16-11+,18-14+/t19-,20+,21-,22+,24+,26-,27+,28-,29+/m0/s1
BNFUGVFXZSYVMT-HPBQIMBVSA-N
CSID:10022628, http://www.chemspider.com/Chemical-Structure.10022628.html (accessed 03:39, Jul 4, 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) = 6.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.21 (Adapted Stein & Brown method) Melting Pt (deg C): 235.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.32E-014 (Modified Grain method) Subcooled liquid VP: 6.12E-012 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): 0.01749 log Kow used: 6.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011405 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.131E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.35 (KowWin est) Log Kaw used: -8.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.595 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1361 Biowin2 (Non-Linear Model) : 0.0038 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6281 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9171 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2866 Biowin6 (MITI Non-Linear Model): 0.0069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6860 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): 8.16E-010 Pa (6.12E-012 mm Hg) Log Koa (Koawin est ): 14.595 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.68E+003 Octanol/air (Koa) model: 96.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 453.4222 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.984 Min Ozone Reaction: OVERALL Ozone Rate Constant = 272.839996 E-17 cm3/molecule-sec Half-Life = 0.004 Days (at 7E11 mol/cm3) Half-Life = 6.048 Min Reaction With Nitrate Radicals May Be Important! 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 : 3.849E+004 Log Koc: 4.585 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 = 4.190 (BCF = 1.55e+004) log Kow used: 6.35 (estimated) Volatilization from Water: Henry LC: 1.39E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.961E+006 hours (3.734E+005 days) Half-Life from Model Lake : 9.776E+007 hours (4.073E+006 days) Removal In Wastewater Treatment: Total removal: 93.19 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.41 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 0.000424 0.0856 1000 Water 1.17 4.32e+003 1000 Soil 43.1 8.64e+003 1000 Sediment 55.7 3.89e+004 0 Persistence Time: 9.65e+003 hr
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