Try beta.chemspider
- 7 of 8 defined stereocentres
(2S,2'S,4a'R,4b'S,7'S,8a'R,10a'R)-3a-Hydroperoxy-7'-hydroxy-5-methoxy-2',4b',7,8',8',10a'-hexamethyl-3,3',3a,4',4a',4b',5',6',7',8',8a',9',10',10a'-tetradecahydro-2'H,4H-spiro[1-benzofuran-2,1'-phenan thren]-4-one
C[C@H]4CC[C@@H]1[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]1(C)[C@@]24CC3(OO)C(=O)C(\OC)=CC(\C)=C3\O2
InChI=1S/C28H42O6/c1-16-14-18(32-7)22(30)27(34-31)15-28(33-23(16)27)17(2)8-9-20-25(5)12-11-21(29)24(3,4)19(25)10-13-26(20,28)6/h14,17,19-21,29,31H,8-13,15H2,1-7H3/t17-,19-,20+,21-,25-,26+,27?,28-/m0/s1
CBRNIVWTBUBBKT-MAZDAJDPSA-N
CSID:9560879, http://www.chemspider.com/Chemical-Structure.9560879.html (accessed 02:19, 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) = 3.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.84 (Adapted Stein & Brown method) Melting Pt (deg C): 234.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.43E-014 (Modified Grain method) Subcooled liquid VP: 6.29E-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): 1.663 log Kow used: 3.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.363 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.24E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.288E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.87 (KowWin est) Log Kaw used: -10.878 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.748 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9272 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2098 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4835 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1169 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9215 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): 8.39E-010 Pa (6.29E-012 mm Hg) Log Koa (Koawin est ): 14.748 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.58E+003 Octanol/air (Koa) model: 137 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 = 481.9091 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.980 Min Ozone Reaction: OVERALL Ozone Rate Constant = 131.625000 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.537 Min 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 : 5604 Log Koc: 3.749 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 = 2.281 (BCF = 191) log Kow used: 3.87 (estimated) Volatilization from Water: Henry LC: 3.24E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.937E+009 hours (1.64E+008 days) Half-Life from Model Lake : 4.295E+010 hours (1.789E+009 days) Removal In Wastewater Treatment: Total removal: 24.50 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.23 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 0.00161 0.15 1000 Water 6.72 4.32e+003 1000 Soil 91.2 8.64e+003 1000 Sediment 2.03 3.89e+004 0 Persistence Time: 4.42e+003 hr
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