Try beta.chemspider
- 3 of 3 defined stereocentres
2,4-Dihydroxy-3-{[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]methyl}phenyl acetate
CC1=CC[C@@H]2[C@@]([C@H]1CC3=C(C=CC(=C3O)OC(=O)C)O)(CCCC2(C)C)C
InChI=1S/C23H32O4/c1-14-7-10-20-22(3,4)11-6-12-23(20,5)17(14)13-16-18(25)8-9-19(21(16)26)27-15(2)24/h7-9,17,20,25-26H,6,10-13H2,1-5H3/t17-,20-,23+/m0/s1
LISRCGYCVNHXKP-KPDCDPCYSA-N
CSID:9420769, http://www.chemspider.com/Chemical-Structure.9420769.html (accessed 02:25, Jul 2, 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) = 6.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.36 (Adapted Stein & Brown method) Melting Pt (deg C): 198.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.8E-011 (Modified Grain method) Subcooled liquid VP: 4.55E-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): 0.03855 log Kow used: 6.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6034 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.25E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.646E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.62 (KowWin est) Log Kaw used: -9.472 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.092 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6628 Biowin2 (Non-Linear Model) : 0.6784 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1299 (months ) Biowin4 (Primary Survey Model) : 3.2432 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2841 Biowin6 (MITI Non-Linear Model): 0.0440 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6843 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): 6.07E-007 Pa (4.55E-009 mm Hg) Log Koa (Koawin est ): 16.092 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.95 Octanol/air (Koa) model: 3.03E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 300.9419 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.590 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.827E+005 Log Koc: 5.992 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.576E-001 L/mol-sec Kb Half-Life at pH 8: 22.433 days Kb Half-Life at pH 7: 224.327 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.394 (BCF = 2.475e+004) log Kow used: 6.62 (estimated) Volatilization from Water: Henry LC: 8.25E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.37E+008 hours (5.707E+006 days) Half-Life from Model Lake : 1.494E+009 hours (6.226E+007 days) Removal In Wastewater Treatment: Total removal: 93.58 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.80 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 0.00217 0.366 1000 Water 1.68 1.44e+003 1000 Soil 37.4 2.88e+003 1000 Sediment 60.9 1.3e+004 0 Persistence Time: 4.98e+003 hr
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