Try beta.chemspider
- 5 of 5 defined stereocentres
Methyl (4aS,6aS,12bR,14aS,14bS)-10-hydroxy-6a,9,12b,14a-tetramethyl-2-methylene-11-oxo-1,3,4,5,6,6a,11,12b,13,14,14a,14b-dodecahydro-4a(2H)-picenecarboxylate
CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)OC)C)C)C)O
InChI=1S/C29H36O4/c1-17-9-10-29(25(32)33-6)14-13-27(4)22-8-7-19-18(2)24(31)21(30)16-20(19)26(22,3)11-12-28(27,5)23(29)15-17/h7-8,16,23,31H,1,9-15H2,2-6H3/t23-,26-,27+,28-,29-/m0/s1
CPFUJAKVJBYWJA-BTRWLOMLSA-N
CSID:8586829, http://www.chemspider.com/Chemical-Structure.8586829.html (accessed 13:23, Apr 24, 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) = 5.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.79 (Adapted Stein & Brown method) Melting Pt (deg C): 231.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.22E-014 (Modified Grain method) Subcooled liquid VP: 1.04E-011 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): 0.01229 log Kow used: 5.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00072644 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 : 3.43E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.987E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.96 (KowWin est) Log Kaw used: -4.853 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.813 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1380 Biowin2 (Non-Linear Model) : 0.0040 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6370 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9229 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4541 Biowin6 (MITI Non-Linear Model): 0.0584 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1542 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): 1.39E-009 Pa (1.04E-011 mm Hg) Log Koa (Koawin est ): 10.813 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16E+003 Octanol/air (Koa) model: 0.016 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.561 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 226.3451 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.567 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.815001 E-17 cm3/molecule-sec Half-Life = 0.168 Days (at 7E11 mol/cm3) Half-Life = 4.036 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 : 5.738E+004 Log Koc: 4.759 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.529E-007 L/mol-sec Kb Half-Life at pH 8: 8.683E+004 years Kb Half-Life at pH 7: 8.683E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.892 (BCF = 7790) log Kow used: 5.96 (estimated) Volatilization from Water: Henry LC: 3.43E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3618 hours (150.7 days) Half-Life from Model Lake : 3.964E+004 hours (1652 days) Removal In Wastewater Treatment: Total removal: 91.98 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.21 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 0.0046 0.885 1000 Water 1.65 4.32e+003 1000 Soil 48.6 8.64e+003 1000 Sediment 49.7 3.89e+004 0 Persistence Time: 8.81e+003 hr
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