- 4 of 4 defined stereocentres
(1S,4aR,5S,8aR)-5-[2-(5,8-Diacetoxy-2-naphthyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid
CC(=O)OC1=C2C=CC(=CC2=C(C=C1)OC(=O)C)CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CCC[C@]4(C)C(=O)O)C
InChI=1S/C30H36O6/c1-18-7-14-27-29(4,15-6-16-30(27,5)28(33)34)24(18)11-9-21-8-10-22-23(17-21)26(36-20(3)32)13-12-25(22)35-19(2)31/h8,10,12-13,17,24,27H,1,6-7,9,11,14-16H2,2-5H3,(H,33,34)/t24-,27+,29+,30-/m0/s1
QHBPJZLFILXURM-SHJVSMSRSA-N
CSID:8704568, http://www.chemspider.com/Chemical-Structure.8704568.html (accessed 00:53, 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) = 8.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.21 (Adapted Stein & Brown method) Melting Pt (deg C): 251.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.45E-013 (Modified Grain method) Subcooled liquid VP: 2.14E-010 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): 0.0001435 log Kow used: 8.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00067049 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.64E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.365E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.36 (KowWin est) Log Kaw used: -9.637 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.997 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6209 Biowin2 (Non-Linear Model) : 0.8750 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2565 (weeks-months) Biowin4 (Primary Survey Model) : 3.6051 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4228 Biowin6 (MITI Non-Linear Model): 0.0518 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8613 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): 2.85E-008 Pa (2.14E-010 mm Hg) Log Koa (Koawin est ): 17.997 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 105 Octanol/air (Koa) model: 2.44E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.7166 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.327 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.854E+005 Log Koc: 5.268 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.612E+000 L/mol-sec Kb Half-Life at pH 8: 3.072 days Kb Half-Life at pH 7: 30.715 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.000 (BCF = 10) log Kow used: 8.36 (estimated) Volatilization from Water: Henry LC: 5.64E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.304E+008 hours (9.6E+006 days) Half-Life from Model Lake : 2.514E+009 hours (1.047E+008 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0255 2.38 1000 Water 1.82 900 1000 Soil 31.5 1.8e+003 1000 Sediment 66.7 8.1e+003 0 Persistence Time: 3.33e+003 hr
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