- 4 of 4 defined stereocentres
[(2S,4a'R,5R,8a'R)-2',5,5',5',8a'-Pentamethyl-4,4a',5,5',6',7',8',8a'-octahydro-3H,4'H-spiro[furan-2,1'-naphthalen]-5-yl]acetic acid
CC1=CC[C@H]2[C@]([C@]13CC[C@](O3)(C)CC(=O)O)(CCCC2(C)C)C
InChI=1S/C20H32O3/c1-14-7-8-15-17(2,3)9-6-10-19(15,5)20(14)12-11-18(4,23-20)13-16(21)22/h7,15H,6,8-13H2,1-5H3,(H,21,22)/t15-,18-,19-,20+/m1/s1
XLWWERNKTLITEF-XLNTUCKNSA-N
CSID:1396298, http://www.chemspider.com/Chemical-Structure.1396298.html (accessed 19:02, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.54 (Adapted Stein & Brown method) Melting Pt (deg C): 166.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-006 (Modified Grain method) MP (exp database): 100.5 deg C Subcooled liquid VP: 8.07E-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): 0.09366 log Kow used: 6.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2724 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.87E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.663E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.31 (KowWin est) Log Kaw used: -6.441 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.751 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4154 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9984 (months ) Biowin4 (Primary Survey Model) : 3.1474 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4003 Biowin6 (MITI Non-Linear Model): 0.0947 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6973 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): 0.00108 Pa (8.07E-006 mm Hg) Log Koa (Koawin est ): 12.751 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00279 Octanol/air (Koa) model: 1.38 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0915 Mackay model : 0.182 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.1304 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.221 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.137 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1646 Log Koc: 3.216 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 = 1.750 (BCF = 56.23) log Kow used: 6.31 (estimated) Volatilization from Water: Henry LC: 8.87E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.182E+005 hours (4924 days) Half-Life from Model Lake : 1.289E+006 hours (5.372E+004 days) Removal In Wastewater Treatment: Total removal: 93.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.33 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 0.00943 1.47 1000 Water 2.06 1.44e+003 1000 Soil 39.2 2.88e+003 1000 Sediment 58.7 1.3e+004 0 Persistence Time: 4.69e+003 hr
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