- 5 of 5 defined stereocentres
(1S,1aR,3aS,8bS,8cS)-8-Hydroxy-1,3a,6-trimethyl-1-(4-methyl-3-penten-1-yl)-1a,2,3,3a,8b,8c-hexahydro-1H-4-oxabenzo[f]cyclobuta[cd]indene-7-carboxylic acid
Cc1cc2c(c(c1C(=O)O)O)[C@H]3[C@@H]4[C@H]([C@]3(C)CCC=C(C)C)CC[C@@]4(O2)C
InChI=1S/C23H30O4/c1-12(2)7-6-9-22(4)14-8-10-23(5)18(14)19(22)17-15(27-23)11-13(3)16(20(17)24)21(25)26/h7,11,14,18-19,24H,6,8-10H2,1-5H3,(H,25,26)/t14-,18+,19+,22+,23+/m1/s1
VIAZDVYHRVWLBY-YKXVBRIPSA-N
CSID:424029, http://www.chemspider.com/Chemical-Structure.424029.html (accessed 02:12, 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) = 7.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.45 (Adapted Stein & Brown method) Melting Pt (deg C): 208.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.44E-011 (Modified Grain method) Subcooled liquid VP: 6.51E-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): 0.004123 log Kow used: 7.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00057953 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Salicylic Acid-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.62E-009 atm-m3/mole Group Method: 3.08E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.797E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.77 (KowWin est) Log Kaw used: -6.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.600 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7372 Biowin2 (Non-Linear Model) : 0.7378 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8926 (months ) Biowin4 (Primary Survey Model) : 2.9938 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5925 Biowin6 (MITI Non-Linear Model): 0.2232 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3576 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): 8.68E-007 Pa (6.51E-009 mm Hg) Log Koa (Koawin est ): 14.600 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.46 Octanol/air (Koa) model: 97.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 297.9604 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.846 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): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.473E+004 Log Koc: 4.928 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 = 1.000 (BCF = 10) log Kow used: 7.77 (estimated) Volatilization from Water: Henry LC: 3.62E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.113E+005 hours (1.297E+004 days) Half-Life from Model Lake : 3.396E+006 hours (1.415E+005 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00369 0.367 1000 Water 1.42 1.44e+003 1000 Soil 30.1 2.88e+003 1000 Sediment 68.5 1.3e+004 0 Persistence Time: 4.68e+003 hr
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