Try beta.chemspider
- 10 of 10 defined stereocentres
(1S,4aR,6aR,6bR,8aS,11R,11aR,11bR,13aS,13bR)-1-Hydroxy-11-isopropenyl-4,4,6a,6b,13b-pentamethyl-3-oxooctadecahydrocyclopenta[5,6]naphtho[1,2-h]isochromene-8a(1H)-carboxylic acid
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@H](OC(=O)C5(C)C)O)C)C)C(=O)O
InChI=1S/C29H44O5/c1-16(2)17-10-13-29(22(30)31)15-14-26(5)18(21(17)29)8-9-20-27(26,6)12-11-19-25(3,4)23(32)34-24(33)28(19,20)7/h17-21,24,33H,1,8-15H2,2-7H3,(H,30,31)/t17-,18+,19-,20-,21+,24-,26+,27+,28-,29-/m0/s1
FIEHKWUCXFQDIU-ASGGSIBPSA-N
CSID:9640451, http://www.chemspider.com/Chemical-Structure.9640451.html (accessed 04:35, Jun 1, 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) = 6.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.72 (Adapted Stein & Brown method) Melting Pt (deg C): 249.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29E-015 (Modified Grain method) Subcooled liquid VP: 6.37E-013 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): 0.04304 log Kow used: 6.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.7857 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.33E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.309E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.21 (KowWin est) Log Kaw used: -10.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.678 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0085 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7588 (months ) Biowin4 (Primary Survey Model) : 3.1426 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5774 Biowin6 (MITI Non-Linear Model): 0.0373 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6916 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): 8.49E-011 Pa (6.37E-013 mm Hg) Log Koa (Koawin est ): 16.678 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.53E+004 Octanol/air (Koa) model: 1.17E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.7012 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.400 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.394E+004 Log Koc: 4.379 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 = 1.750 (BCF = 56.23) log Kow used: 6.21 (estimated) Volatilization from Water: Henry LC: 8.33E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.528E+009 hours (6.367E+007 days) Half-Life from Model Lake : 1.667E+010 hours (6.946E+008 days) Removal In Wastewater Treatment: Total removal: 92.87 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.10 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 0.025 2.49 1000 Water 2.4 1.44e+003 1000 Soil 36.1 2.88e+003 1000 Sediment 61.5 1.3e+004 0 Persistence Time: 4.17e+003 hr
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