- 5 of 5 defined stereocentres
(2S)-2-Hydroxy-4-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl]-2-methylbutanoic acid
C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@@](C)(C(=O)O)O)(C)O)(C)C
InChI=1S/C19H34O4/c1-16(2)9-6-10-17(3)13(16)7-11-18(4,22)14(17)8-12-19(5,23)15(20)21/h13-14,22-23H,6-12H2,1-5H3,(H,20,21)/t13-,14+,17-,18+,19-/m0/s1
HTVLXKLSWSSUKB-ITOHMHRPSA-N
CSID:10049492, http://www.chemspider.com/Chemical-Structure.10049492.html (accessed 14:47, Apr 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.37 (Adapted Stein & Brown method) Melting Pt (deg C): 180.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-010 (Modified Grain method) Subcooled liquid VP: 9.12E-009 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): 1.97 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 278.81 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 : 7.50E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.841E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -5.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.233 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0709 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9938 (months ) Biowin4 (Primary Survey Model) : 3.1485 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4169 Biowin6 (MITI Non-Linear Model): 0.0920 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1811 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): 1.22E-006 Pa (9.12E-009 mm Hg) Log Koa (Koawin est ): 10.233 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.47 Octanol/air (Koa) model: 0.0042 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.251 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.8949 E-12 cm3/molecule-sec Half-Life = 0.325 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.902 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 21.16 Log Koc: 1.326 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 = 0.500 (BCF = 3.162) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 7.5E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.411E+004 hours (587.8 days) Half-Life from Model Lake : 1.54E+005 hours (6419 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 0.116 7.8 1000 Water 9.54 1.44e+003 1000 Soil 74.7 2.88e+003 1000 Sediment 15.6 1.3e+004 0 Persistence Time: 2.24e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight