- 4 of 4 defined stereocentres
(1S,2S,4aS,10aR)-1-Ethyl-7-hydroxy-2-methyl-1,2,3,4,4a,9,10,10a-octahydro-2-phenanthrenecarboxylic acid
CC[C@H]1[C@@H]2CCc3cc(ccc3[C@H]2CC[C@]1(C)C(=O)O)O
InChI=1S/C18H24O3/c1-3-16-15-6-4-11-10-12(19)5-7-13(11)14(15)8-9-18(16,2)17(20)21/h5,7,10,14-16,19H,3-4,6,8-9H2,1-2H3,(H,20,21)/t14-,15-,16+,18+/m1/s1
GEGYYIFBFKSCPK-CBZIJGRNSA-N
CSID:19975297, http://www.chemspider.com/Chemical-Structure.19975297.html (accessed 02:15, Apr 20, 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.63 (Adapted Stein & Brown method) Melting Pt (deg C): 177.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-008 (Modified Grain method) Subcooled liquid VP: 3.9E-007 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): 6.706 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.968 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.772E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -9.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.328 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7242 Biowin2 (Non-Linear Model) : 0.4741 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6210 (weeks-months) Biowin4 (Primary Survey Model) : 3.5664 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2607 Biowin6 (MITI Non-Linear Model): 0.0862 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1344 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): 5.2E-005 Pa (3.9E-007 mm Hg) Log Koa (Koawin est ): 14.328 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0577 Octanol/air (Koa) model: 52.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.676 Mackay model : 0.822 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.3417 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.094 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.749 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.49E+004 Log Koc: 4.173 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 = 0.750 (BCF = 5.623) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 1.26E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.891E+007 hours (3.288E+006 days) Half-Life from Model Lake : 8.608E+008 hours (3.587E+007 days) Removal In Wastewater Treatment: Total removal: 78.93 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.25 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 0.000282 2.19 1000 Water 7.95 900 1000 Soil 72.2 1.8e+003 1000 Sediment 19.8 8.1e+003 0 Persistence Time: 2.27e+003 hr
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