- 4 of 4 defined stereocentres
(3aR,5aR,6S,10bR)-6,10b-Dihydroxy-1-isopropyl-3a,5a-dimethyl-3-oxo-3,3a,4,5,5a,6,7,10b-octahydrocyclohepta[e]indene-8-carbaldehyde
CC(C)C1=CC(=O)[C@]2([C@@]1(C3=CC=C(C[C@@H]([C@@]3(CC2)C)O)C=O)O)C
InChI=1S/C20H26O4/c1-12(2)14-10-17(23)19(4)8-7-18(3)15(20(14,19)24)6-5-13(11-21)9-16(18)22/h5-6,10-12,16,22,24H,7-9H2,1-4H3/t16-,18+,19-,20+/m0/s1
KGWCGHWCRHXTPS-OJAHFUOMSA-N
CSID:10172892, http://www.chemspider.com/Chemical-Structure.10172892.html (accessed 22:36, Apr 17, 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.65 (Adapted Stein & Brown method) Melting Pt (deg C): 191.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.89E-011 (Modified Grain method) Subcooled liquid VP: 1.61E-009 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): 271.9 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 857.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.621E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -11.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.018 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4886 Biowin2 (Non-Linear Model) : 0.7295 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9924 (months ) Biowin4 (Primary Survey Model) : 3.2146 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6634 Biowin6 (MITI Non-Linear Model): 0.3563 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3285 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): 2.15E-007 Pa (1.61E-009 mm Hg) Log Koa (Koawin est ): 13.018 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14 Octanol/air (Koa) model: 2.56 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.0551 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.629 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.979900 E-17 cm3/molecule-sec Half-Life = 0.579 Days (at 7E11 mol/cm3) Half-Life = 13.892 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.05 Log Koc: 1.043 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 = 0.630 (BCF = 4.266) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 1.26E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.447E+009 hours (3.519E+008 days) Half-Life from Model Lake : 9.214E+010 hours (3.839E+009 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 0.000722 1.15 1000 Water 29.4 1.44e+003 1000 Soil 70.5 2.88e+003 1000 Sediment 0.0886 1.3e+004 0 Persistence Time: 1.64e+003 hr
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