Try beta.chemspider
- 4 of 5 defined stereocentres
(2aR,3S,4aS,5R,7bS)-3-Hydroxy-1,1,5-trimethyl-1,2,3,4,4a,5,6,7b-octahydro-2aH-cyclopenta[cd]indene-2a-carbaldehyde
C[C@@H]1CC=C2[C@@H]3[C@H]1CC([C@]3(CC2(C)C)C=O)O
InChI=1S/C15H22O2/c1-9-4-5-11-13-10(9)6-12(17)15(13,8-16)7-14(11,2)3/h5,8-10,12-13,17H,4,6-7H2,1-3H3/t9-,10+,12?,13+,15+/m1/s1
PDQCQIKOOSJLFX-XMLUMMTISA-N
CSID:10480592, http://www.chemspider.com/Chemical-Structure.10480592.html (accessed 02:50, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 331.12 (Adapted Stein & Brown method) Melting Pt (deg C): 105.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.93E-006 (Modified Grain method) Subcooled liquid VP: 1.8E-005 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): 228.6 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 235.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.78E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.952E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -6.445 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.505 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7115 Biowin2 (Non-Linear Model) : 0.9894 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4394 (weeks-months) Biowin4 (Primary Survey Model) : 3.5288 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8391 Biowin6 (MITI Non-Linear Model): 0.6422 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0915 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): 0.0024 Pa (1.8E-005 mm Hg) Log Koa (Koawin est ): 9.505 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00125 Octanol/air (Koa) model: 0.000785 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0432 Mackay model : 0.0909 Octanol/air (Koa) model: 0.0591 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.1255 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.897 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.0671 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 130.7 Log Koc: 2.116 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 = 1.654 (BCF = 45.09) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 8.78E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.021E+005 hours (4253 days) Half-Life from Model Lake : 1.114E+006 hours (4.641E+004 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 0.0309 1.21 1000 Water 16.4 900 1000 Soil 83.2 1.8e+003 1000 Sediment 0.426 8.1e+003 0 Persistence Time: 1.27e+003 hr
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