Try beta.chemspider
5-(4,6'-Dihydroxy-2',5',5',8a'-tetramethyl-7-oxo-3',4',4a',5,5',6',7,7',8',8a'-decahydro-2'H-spiro[furo[2,3-f]isoindole-2,1'-naphthalen]-6(3H)-yl)pentanoic acid
CC1CCC2C(C(CCC2(C13Cc4c(cc5c(c4O)CN(C5=O)CCCCC(=O)O)O3)C)O)(C)C
InChI=1S/C28H39NO6/c1-16-8-9-21-26(2,3)22(30)10-11-27(21,4)28(16)14-18-20(35-28)13-17-19(24(18)33)15-29(25(17)34)12-6-5-7-23(31)32/h13,16,21-22,30,33H,5-12,14-15H2,1-4H3,(H,31,32)
YXXJZDHHJXYRMR-UHFFFAOYSA-N
CSID:412724, http://www.chemspider.com/Chemical-Structure.412724.html (accessed 09:34, Apr 24, 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) = 5.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 659.41 (Adapted Stein & Brown method) Melting Pt (deg C): 287.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.36E-018 (Modified Grain method) Subcooled liquid VP: 1.9E-015 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): 0.114 log Kow used: 5.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2538 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.76E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.323E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (KowWin est) Log Kaw used: -20.628 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.858 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7085 Biowin2 (Non-Linear Model) : 0.2951 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8834 (months ) Biowin4 (Primary Survey Model) : 3.4555 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4110 Biowin6 (MITI Non-Linear Model): 0.0378 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9568 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): 2.53E-013 Pa (1.9E-015 mm Hg) Log Koa (Koawin est ): 25.858 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E+007 Octanol/air (Koa) model: 1.77E+013 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 = 257.2965 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.931 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 9822 Log Koc: 3.992 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 = 0.750 (BCF = 5.623) log Kow used: 5.23 (estimated) Volatilization from Water: Henry LC: 5.76E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.24E+019 hours (9.333E+017 days) Half-Life from Model Lake : 2.444E+020 hours (1.018E+019 days) Removal In Wastewater Treatment: Total removal: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 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 2.01e-007 0.998 1000 Water 5.2 1.44e+003 1000 Soil 68.8 2.88e+003 1000 Sediment 26 1.3e+004 0 Persistence Time: 3.82e+003 hr
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