- Double-bond stereo
- 2 of 2 defined stereocentres
4-Hydroxy-3-{(2E)-3-methyl-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-2-penten-1-yl}benzoic acid
CC1=C([C@]2(CCCC([C@@H]2CC1)(C)C)C)CC/C(=C/CC3=C(C=CC(=C3)C(=O)O)O)/C
InChI=1S/C27H38O3/c1-18(7-10-20-17-21(25(29)30)11-13-23(20)28)8-12-22-19(2)9-14-24-26(3,4)15-6-16-27(22,24)5/h7,11,13,17,24,28H,6,8-10,12,14-16H2,1-5H3,(H,29,30)/b18-7+/t24-,27+/m0/s1
RIYHRKNIDKXDII-UEKCLBEQSA-N
CSID:9536819, http://www.chemspider.com/Chemical-Structure.9536819.html (accessed 05:48, Mar 29, 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) = 9.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.37 (Adapted Stein & Brown method) Melting Pt (deg C): 225.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.13E-012 (Modified Grain method) Subcooled liquid VP: 5.88E-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): 4.223e-005 log Kow used: 9.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.7817e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.71E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.284E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.81 (KowWin est) Log Kaw used: -7.562 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.372 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5315 Biowin2 (Non-Linear Model) : 0.0863 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9370 (months ) Biowin4 (Primary Survey Model) : 2.9274 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2541 Biowin6 (MITI Non-Linear Model): 0.0348 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8742 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): 7.84E-008 Pa (5.88E-010 mm Hg) Log Koa (Koawin est ): 17.372 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 38.3 Octanol/air (Koa) model: 5.78E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 227.0108 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.565 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 131.725006 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.528 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.076E+006 Log Koc: 6.032 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 = 0.500 (BCF = 3.162) log Kow used: 9.81 (estimated) Volatilization from Water: Henry LC: 6.71E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.768E+006 hours (7.367E+004 days) Half-Life from Model Lake : 1.929E+007 hours (8.037E+005 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00179 0.176 1000 Water 1.39 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.69e+003 hr
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