Try beta.chemspider
- 4 of 4 defined stereocentres
Methyl (15R)-12,14-dichloro-16-hydroxy-2-oxoabieta-8(14),9(11),12-trien-18-oate
C[C@@H](CO)c1c(cc2c(c1Cl)CC[C@@H]3[C@@]2(CC(=O)C[C@@]3(C)C(=O)OC)C)Cl
InChI=1S/C21H26Cl2O4/c1-11(10-24)17-15(22)7-14-13(18(17)23)5-6-16-20(14,2)8-12(25)9-21(16,3)19(26)27-4/h7,11,16,24H,5-6,8-10H2,1-4H3/t11-,16+,20+,21+/m0/s1
NPVDXAYIRWGVRT-FHMWBKKSSA-N
CSID:163027, http://www.chemspider.com/Chemical-Structure.163027.html (accessed 06:23, Jun 18, 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) = 4.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.76 (Adapted Stein & Brown method) Melting Pt (deg C): 205.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.25E-012 (Modified Grain method) Subcooled liquid VP: 5.83E-010 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): 0.5097 log Kow used: 4.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2945 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.37E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.736E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.92 (KowWin est) Log Kaw used: -10.748 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.668 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2671 Biowin2 (Non-Linear Model) : 0.0117 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5763 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8130 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3181 Biowin6 (MITI Non-Linear Model): 0.0317 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6357 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): 7.77E-008 Pa (5.83E-010 mm Hg) Log Koa (Koawin est ): 15.668 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 38.6 Octanol/air (Koa) model: 1.14E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.2783 E-12 cm3/molecule-sec Half-Life = 0.585 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.022 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1757 Log Koc: 3.245 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.377E-006 L/mol-sec Kb Half-Life at pH 8: 1.595E+004 years Kb Half-Life at pH 7: 1.595E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.442 (BCF = 276.8) log Kow used: 4.92 (estimated) Volatilization from Water: Henry LC: 4.37E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.724E+009 hours (1.135E+008 days) Half-Life from Model Lake : 2.971E+010 hours (1.238E+009 days) Removal In Wastewater Treatment: Total removal: 75.01 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.35 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 0.00129 14 1000 Water 3.05 4.32e+003 1000 Soil 84.5 8.64e+003 1000 Sediment 12.4 3.89e+004 0 Persistence Time: 9.2e+003 hr
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