Try beta.chemspider
Methyl 3,10-dihydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-2-picenecarboxylate
CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(C(C5)O)(C)C(=O)OC)C)C)C)C)O
InChI=1S/C30H40O5/c1-17-18-8-9-21-27(3,19(18)14-20(31)24(17)33)11-13-30(6)22-15-28(4,25(34)35-7)23(32)16-26(22,2)10-12-29(21,30)5/h8-9,14,22-23,32-33H,10-13,15-16H2,1-7H3
HDIIUCVOZICRAQ-UHFFFAOYSA-N
CSID:284087, http://www.chemspider.com/Chemical-Structure.284087.html (accessed 15:04, May 14, 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) = 5.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.14 (Adapted Stein & Brown method) Melting Pt (deg C): 250.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.77E-016 (Modified Grain method) Subcooled liquid VP: 1.37E-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): 0.09331 log Kow used: 5.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0082851 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.233E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.29 (KowWin est) Log Kaw used: -6.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.402 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0975 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5141 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8527 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5687 Biowin6 (MITI Non-Linear Model): 0.0638 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2083 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): 1.83E-011 Pa (1.37E-013 mm Hg) Log Koa (Koawin est ): 11.402 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64E+005 Octanol/air (Koa) model: 0.0619 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.832 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 184.8077 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.695 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.615000 E-17 cm3/molecule-sec Half-Life = 0.204 Days (at 7E11 mol/cm3) Half-Life = 4.898 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 : 4263 Log Koc: 3.630 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.212E-002 L/mol-sec Kb Half-Life at pH 8: 1.813 years Kb Half-Life at pH 7: 18.126 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.374 (BCF = 2368) log Kow used: 5.29 (estimated) Volatilization from Water: Henry LC: 1.89E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.792E+004 hours (2830 days) Half-Life from Model Lake : 7.411E+005 hours (3.088E+004 days) Removal In Wastewater Treatment: Total removal: 84.99 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.26 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 0.00748 1.08 1000 Water 3.41 4.32e+003 1000 Soil 65.7 8.64e+003 1000 Sediment 30.9 3.89e+004 0 Persistence Time: 6.55e+003 hr
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