- 7 of 7 defined stereocentres
(3beta)-3,14-Dihydroxybufa-4,20,22-trienolide
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2c4ccc(=O)oc4)O)CCC5=C[C@H](CC[C@]35C)O
InChI=1S/C24H32O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,13-14,17-20,25,27H,4-5,7-12H2,1-2H3/t17-,18+,19-,20+,22-,23+,24-/m0/s1
OVUOVMIMOCJILI-KFZANIOBSA-N
CSID:16736018, http://www.chemspider.com/Chemical-Structure.16736018.html (accessed 07:43, Mar 27, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.59 (Adapted Stein & Brown method) Melting Pt (deg C): 221.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.78E-014 (Modified Grain method) MP (exp database): 235 deg C Subcooled liquid VP: 1.43E-011 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): 5.459 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 71.851 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.15E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.211E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -6.770 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.100 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3456 Biowin2 (Non-Linear Model) : 0.0814 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0133 (months ) Biowin4 (Primary Survey Model) : 3.1911 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5091 Biowin6 (MITI Non-Linear Model): 0.0831 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1175 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): 1.91E-009 Pa (1.43E-011 mm Hg) Log Koa (Koawin est ): 10.100 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.57E+003 Octanol/air (Koa) model: 0.00309 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.198 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 190.9202 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.672 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 : 2166 Log Koc: 3.336 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 = 1.865 (BCF = 73.23) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 4.15E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.766E+005 hours (1.153E+004 days) Half-Life from Model Lake : 3.018E+006 hours (1.258E+005 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 0.0237 0.831 1000 Water 14.7 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 0.822 1.3e+004 0 Persistence Time: 1.61e+003 hr
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