Try beta.chemspider
- Double-bond stereo
- 8 of 8 defined stereocentres
(2aS,5S,5aS,5bS,7E,8aR,11S,11aS,12aR)-5-Isopropenyl-2a,11,12a-trimethyl-9-oxo-1,2,2a,3,4,5,5a,5b,6,8a,9,10,11,11a,12,12a-hexadecahydrocyclopenta[4,5]cycloocta[1,2-e]indene-8-carbaldehyde
C[C@H]1CC(=O)[C@@H]/2[C@H]1C[C@]3(CC[C@@]4(CC[C@@H]([C@H]4[C@@H]3C/C=C2/C=O)C(=C)C)C)C
InChI=1S/C25H36O2/c1-15(2)18-8-9-24(4)10-11-25(5)13-19-16(3)12-21(27)22(19)17(14-26)6-7-20(25)23(18)24/h6,14,16,18-20,22-23H,1,7-13H2,2-5H3/b17-6-/t16-,18+,19-,20-,22-,23-,24-,25+/m0/s1
XAYQASOMEVLRKN-NOJNFTMQSA-N
CSID:4980914, http://www.chemspider.com/Chemical-Structure.4980914.html (accessed 18:06, Apr 24, 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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.66 (Adapted Stein & Brown method) Melting Pt (deg C): 171.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-008 (Modified Grain method) Subcooled liquid VP: 8.87E-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): 0.06802 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1125 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 : 3.22E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.904E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -4.881 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.561 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4957 Biowin2 (Non-Linear Model) : 0.7419 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9603 (months ) Biowin4 (Primary Survey Model) : 3.1835 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5130 Biowin6 (MITI Non-Linear Model): 0.0631 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2440 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): 0.000118 Pa (8.87E-007 mm Hg) Log Koa (Koawin est ): 10.561 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0254 Octanol/air (Koa) model: 0.00893 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.478 Mackay model : 0.67 Octanol/air (Koa) model: 0.417 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.4360 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.999 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.383000 E-17 cm3/molecule-sec Half-Life = 0.481 Days (at 7E11 mol/cm3) Half-Life = 11.542 Hrs Fraction sorbed to airborne particulates (phi): 0.574 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.473E+004 Log Koc: 4.928 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 = 3.670 (BCF = 4677) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 3.22E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3493 hours (145.5 days) Half-Life from Model Lake : 3.826E+004 hours (1594 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.41 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 0.0233 1.7 1000 Water 4.33 1.44e+003 1000 Soil 44 2.88e+003 1000 Sediment 51.7 1.3e+004 0 Persistence Time: 3.28e+003 hr
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