- 3 of 3 defined stereocentres
14-Chloroabieta-8,11,13-trien-18-oic acid
CC(C)c1ccc2c(c1Cl)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C
InChI=1S/C20H27ClO2/c1-12(2)13-6-8-15-14(17(13)21)7-9-16-19(15,3)10-5-11-20(16,4)18(22)23/h6,8,12,16H,5,7,9-11H2,1-4H3,(H,22,23)/t16-,19-,20-/m1/s1
OFNBZEHVLIXXFL-NSISKUIASA-N
CSID:102906, http://www.chemspider.com/Chemical-Structure.102906.html (accessed 08:35, Mar 29, 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) = 7.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.94 (Adapted Stein & Brown method) Melting Pt (deg C): 176.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.54E-008 (Modified Grain method) Subcooled liquid VP: 2.42E-006 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): 0.01438 log Kow used: 7.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.030517 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.004E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.17 (KowWin est) Log Kaw used: -5.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.438 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2199 Biowin2 (Non-Linear Model) : 0.0044 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0432 (months ) Biowin4 (Primary Survey Model) : 3.1409 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0824 Biowin6 (MITI Non-Linear Model): 0.0154 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2008 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): 0.000323 Pa (2.42E-006 mm Hg) Log Koa (Koawin est ): 12.438 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0093 Octanol/air (Koa) model: 0.673 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.251 Mackay model : 0.427 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.9706 E-12 cm3/molecule-sec Half-Life = 0.595 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.142 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.339 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.711E+004 Log Koc: 4.570 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: 7.17 (estimated) Volatilization from Water: Henry LC: 1.32E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8119 hours (338.3 days) Half-Life from Model Lake : 8.872E+004 hours (3697 days) Removal In Wastewater Treatment: Total removal: 93.91 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 0.0809 14.3 1000 Water 1.43 1.44e+003 1000 Soil 34.4 2.88e+003 1000 Sediment 64.1 1.3e+004 0 Persistence Time: 5.04e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight