Try beta.chemspider
10-Hydroxy-2,4a,6a,8a,9,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,11,12b,13,14,14a,14b-octadecahydro-2-picenecarboxylic acid
CC1=C(C(=O)C=C2C1(CCC3C2CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O
InChI=1S/C29H42O4/c1-17-23(31)21(30)15-20-18-7-10-29(6)22-16-26(3,24(32)33)12-11-25(22,2)13-14-28(29,5)19(18)8-9-27(17,20)4/h15,18-19,22,31H,7-14,16H2,1-6H3,(H,32,33)
GWXSHQWMMUKHDX-UHFFFAOYSA-N
CSID:170917, http://www.chemspider.com/Chemical-Structure.170917.html (accessed 17:52, May 23, 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) = 7.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.07 (Adapted Stein & Brown method) Melting Pt (deg C): 245.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.78E-015 (Modified Grain method) Subcooled liquid VP: 1.19E-012 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): 0.0009629 log Kow used: 7.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1674e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.78E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.970E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.68 (KowWin est) Log Kaw used: -6.944 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.624 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1503 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6359 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9174 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3812 Biowin6 (MITI Non-Linear Model): 0.0230 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4201 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): 1.59E-010 Pa (1.19E-012 mm Hg) Log Koa (Koawin est ): 14.624 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+004 Octanol/air (Koa) model: 103 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 = 93.4200 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.374 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 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 : 1.574E+004 Log Koc: 4.197 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 = 1.000 (BCF = 10) log Kow used: 7.68 (estimated) Volatilization from Water: Henry LC: 2.78E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.491E+005 hours (1.871E+004 days) Half-Life from Model Lake : 4.899E+006 hours (2.041E+005 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00872 2.24 1000 Water 0.752 4.32e+003 1000 Soil 40.9 8.64e+003 1000 Sediment 58.3 3.89e+004 0 Persistence Time: 1.09e+004 hr
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