Try beta.chemspider
- 7 of 7 defined stereocentres
(4aR,4bS,6aS,6bS,9aR,10aS,10bR)-4a,6a,8,8-Tetramethyl-6b-propionyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one
CCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)OC(O2)(C)C
InChI=1S/C25H36O4/c1-6-20(27)25-21(28-22(2,3)29-25)14-19-17-8-7-15-13-16(26)9-11-23(15,4)18(17)10-12-24(19,25)5/h13,17-19,21H,6-12,14H2,1-5H3/t17-,18+,19+,21-,23+,24+,25-/m1/s1
QMWIFRGRMGOLIY-JAWGUTFFSA-N
CSID:10050712, http://www.chemspider.com/Chemical-Structure.10050712.html (accessed 04:16, May 10, 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) = 6.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.44 (Adapted Stein & Brown method) Melting Pt (deg C): 193.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-008 (Modified Grain method) Subcooled liquid VP: 8.41E-007 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): 0.01617 log Kow used: 6.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.054489 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.694E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.18 (KowWin est) Log Kaw used: -7.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.179 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8599 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4032 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5921 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2749 Biowin6 (MITI Non-Linear Model): 0.0134 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9268 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): 0.000112 Pa (8.41E-007 mm Hg) Log Koa (Koawin est ): 14.179 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0268 Octanol/air (Koa) model: 37.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.491 Mackay model : 0.682 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.1445 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.026 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.587 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 654.5 Log Koc: 2.816 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 = 4.055 (BCF = 1.136e+004) log Kow used: 6.18 (estimated) Volatilization from Water: Henry LC: 2.45E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.783E+006 hours (1.993E+005 days) Half-Life from Model Lake : 5.218E+007 hours (2.174E+006 days) Removal In Wastewater Treatment: Total removal: 92.79 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.01 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 0.000547 1.89 1000 Water 1.03 4.32e+003 1000 Soil 57.5 8.64e+003 1000 Sediment 41.4 3.89e+004 0 Persistence Time: 1.32e+004 hr
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