Try beta.chemspider
- 4 of 4 defined stereocentres
(3aR,5aR,10aR,10bR)-1-Isopropyl-3a,5a-dimethyl-3,6-dioxo-3,3a,4,5,5a,6,7,10,10a,10b-decahydrocyclohepta[e]indene-8-carbaldehyde
CC(C)C1=CC(=O)[C@]2([C@@H]1[C@H]3CC=C(CC(=O)[C@@]3(CC2)C)C=O)C
InChI=1S/C20H26O3/c1-12(2)14-10-17(23)20(4)8-7-19(3)15(18(14)20)6-5-13(11-21)9-16(19)22/h5,10-12,15,18H,6-9H2,1-4H3/t15-,18+,19-,20+/m1/s1
UVDJGUGLTDSECX-NMLACTOBSA-N
CSID:20570759, http://www.chemspider.com/Chemical-Structure.20570759.html (accessed 21:22, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.99 (Adapted Stein & Brown method) Melting Pt (deg C): 167.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.79E-008 (Modified Grain method) Subcooled liquid VP: 2.86E-006 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): 46.25 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.328 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.26E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.758E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -8.759 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.499 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5283 Biowin2 (Non-Linear Model) : 0.7977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0574 (months ) Biowin4 (Primary Survey Model) : 3.2394 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6260 Biowin6 (MITI Non-Linear Model): 0.3496 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5259 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): 0.000381 Pa (2.86E-006 mm Hg) Log Koa (Koawin est ): 11.499 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00787 Octanol/air (Koa) model: 0.0774 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.221 Mackay model : 0.386 Octanol/air (Koa) model: 0.861 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.1820 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.822 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.576750 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.207 Hrs Fraction sorbed to airborne particulates (phi): 0.304 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 433.1 Log Koc: 2.637 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 = 1.409 (BCF = 25.66) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 4.26E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.437E+007 hours (1.015E+006 days) Half-Life from Model Lake : 2.659E+008 hours (1.108E+007 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 0.000308 1.09 1000 Water 12.4 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 0.172 1.3e+004 0 Persistence Time: 2.53e+003 hr
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