Try beta.chemspider
3-Hydroxybufa-14,20,22-trienolide
CC12CCC(CC1CCC3C2CCC4(C3=CCC4c5ccc(=O)oc5)C)O
InChI=1S/C24H32O3/c1-23-11-9-17(25)13-16(23)4-5-18-20-7-6-19(15-3-8-22(26)27-14-15)24(20,2)12-10-21(18)23/h3,7-8,14,16-19,21,25H,4-6,9-13H2,1-2H3
LPARRDGBTTTYTR-UHFFFAOYSA-N
CSID:280799, http://www.chemspider.com/Chemical-Structure.280799.html (accessed 03:30, Apr 26, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.43 (Adapted Stein & Brown method) Melting Pt (deg C): 203.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.39E-012 (Modified Grain method) Subcooled liquid VP: 3.41E-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): 2.565 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.299E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -5.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.765 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5372 Biowin2 (Non-Linear Model) : 0.3838 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2607 (weeks-months) Biowin4 (Primary Survey Model) : 3.3676 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5015 Biowin6 (MITI Non-Linear Model): 0.0782 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7439 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): 4.55E-008 Pa (3.41E-010 mm Hg) Log Koa (Koawin est ): 9.765 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 66 Octanol/air (Koa) model: 0.00143 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.103 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 186.8073 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.687 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 12.658750 E-17 cm3/molecule-sec Half-Life = 0.091 Days (at 7E11 mol/cm3) Half-Life = 2.173 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 : 4.598E+004 Log Koc: 4.663 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 = 2.709 (BCF = 511.3) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 1.13E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9948 hours (414.5 days) Half-Life from Model Lake : 1.087E+005 hours (4529 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 0.0325 0.842 1000 Water 15.3 900 1000 Soil 74.8 1.8e+003 1000 Sediment 9.8 8.1e+003 0 Persistence Time: 1.19e+003 hr
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