- Double-bond stereo
- 5 of 5 defined stereocentres
(1S,2S,3aR,4E,9aS,10aR)-2-Hydroxy-7-isopropyl-1,9a-dimethyl-3-oxo-1,2,3,3a,6,8,9,9a,10,10a-decahydrodicyclopenta[a,d][8]annulene-4-carbaldehyde
C[C@H]1[C@H]2C[C@@]3(CCC(=C3C/C=C(\[C@@H]2C(=O)[C@H]1O)/C=O)C(C)C)C
InChI=1S/C20H28O3/c1-11(2)14-7-8-20(4)9-15-12(3)18(22)19(23)17(15)13(10-21)5-6-16(14)20/h5,10-12,15,17-18,22H,6-9H2,1-4H3/b13-5-/t12-,15+,17-,18-,20-/m0/s1
IUXNFOSJQWRNNO-ZFOLLOEKSA-N
CSID:8646447, http://www.chemspider.com/Chemical-Structure.8646447.html (accessed 12:09, Mar 29, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.72 (Adapted Stein & Brown method) Melting Pt (deg C): 166.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.76E-010 (Modified Grain method) Subcooled liquid VP: 2.81E-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): 25.19 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.5501 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 : 3.85E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.613E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -5.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.433 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8632 Biowin2 (Non-Linear Model) : 0.9904 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4476 (weeks-months) Biowin4 (Primary Survey Model) : 3.5416 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6145 Biowin6 (MITI Non-Linear Model): 0.2324 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5146 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): 3.75E-006 Pa (2.81E-008 mm Hg) Log Koa (Koawin est ): 9.433 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.801 Octanol/air (Koa) model: 0.000665 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.967 Mackay model : 0.985 Octanol/air (Koa) model: 0.0505 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 181.5957 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.707 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 49.242371 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 33.513 Min Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 249.8 Log Koc: 2.398 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 = 2.096 (BCF = 124.8) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 3.85E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.705E+004 hours (1127 days) Half-Life from Model Lake : 2.953E+005 hours (1.23E+004 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 0.0175 0.4 1000 Water 17.7 900 1000 Soil 80.5 1.8e+003 1000 Sediment 1.75 8.1e+003 0 Persistence Time: 1.07e+003 hr
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