Try beta.chemspider
- 5 of 5 defined stereocentres
(4aS,6aS,7R,11aR,11bS)-7-Hydroxy-4,4,11b-trimethyl-1,2,3,4,4a,5,6,7,8,11,11a,11b-dodecahydro-6aH-cyclohepta[a]naphthalene-6a,9-dicarbaldehyde
C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC=C(C[C@H]3O)C=O)C=O)(C)C
InChI=1S/C20H30O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,12-13,15-17,23H,4,6-11H2,1-3H3/t15-,16+,17+,19-,20-/m0/s1
UDKRLAJJSYRYRU-NIMBFUQJSA-N
CSID:2343116, http://www.chemspider.com/Chemical-Structure.2343116.html (accessed 09:27, Apr 25, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.33 (Adapted Stein & Brown method) Melting Pt (deg C): 162.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-009 (Modified Grain method) Subcooled liquid VP: 5.72E-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): 46.91 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 173.62 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.983E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -9.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.561 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7721 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0637 (months ) Biowin4 (Primary Survey Model) : 3.4507 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1343 Biowin6 (MITI Non-Linear Model): 0.9149 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8227 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): 7.63E-006 Pa (5.72E-008 mm Hg) Log Koa (Koawin est ): 12.561 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.393 Octanol/air (Koa) model: 0.893 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.934 Mackay model : 0.969 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.8843 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.004 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.183000 E-17 cm3/molecule-sec Half-Life = 0.969 Days (at 7E11 mol/cm3) Half-Life = 23.249 Hrs Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 279.2 Log Koc: 2.446 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 = 1.842 (BCF = 69.51) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 1.34E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.797E+007 hours (3.249E+006 days) Half-Life from Model Lake : 8.506E+008 hours (3.544E+007 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 0.0012 1.85 1000 Water 9.75 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.508 1.3e+004 0 Persistence Time: 2.74e+003 hr
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