Try beta.chemspider
- 4 of 4 defined stereocentres
Methyl (2alpha)-14-chloro-2-hydroxyabieta-8,11,13-trien-18-oate
CC(C)c1ccc2c(c1Cl)CC[C@@H]3[C@@]2(C[C@H](C[C@@]3(C)C(=O)OC)O)C
InChI=1S/C21H29ClO3/c1-12(2)14-6-8-16-15(18(14)22)7-9-17-20(16,3)10-13(23)11-21(17,4)19(24)25-5/h6,8,12-13,17,23H,7,9-11H2,1-5H3/t13-,17-,20-,21-/m1/s1
OCIGNQIZVJGTBR-HYPSKJLKSA-N
CSID:162891, http://www.chemspider.com/Chemical-Structure.162891.html (accessed 08:10, Apr 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) = 5.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.22 (Adapted Stein & Brown method) Melting Pt (deg C): 168.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-009 (Modified Grain method) Subcooled liquid VP: 3.34E-008 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): 0.1448 log Kow used: 5.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24012 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.681E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.91 (KowWin est) Log Kaw used: -7.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.111 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4658 Biowin2 (Non-Linear Model) : 0.2170 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9124 (months ) Biowin4 (Primary Survey Model) : 3.0704 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3099 Biowin6 (MITI Non-Linear Model): 0.0450 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0030 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): 4.45E-006 Pa (3.34E-008 mm Hg) Log Koa (Koawin est ): 13.111 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.674 Octanol/air (Koa) model: 3.17 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.961 Mackay model : 0.982 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.6677 E-12 cm3/molecule-sec Half-Life = 0.401 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.813 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9727 Log Koc: 3.988 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 = 3.854 (BCF = 7148) log Kow used: 5.91 (estimated) Volatilization from Water: Henry LC: 1.54E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.263E+005 hours (3.026E+004 days) Half-Life from Model Lake : 7.923E+006 hours (3.301E+005 days) Removal In Wastewater Treatment: Total removal: 91.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.96 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 0.0479 9.63 1000 Water 2.94 1.44e+003 1000 Soil 46.1 2.88e+003 1000 Sediment 50.9 1.3e+004 0 Persistence Time: 4.33e+003 hr
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