Try beta.chemspider
- 8 of 8 defined stereocentres
(3beta,5beta)-3,14-Dihydroxybuf-20-enolide
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)CC5)O)C)O
InChI=1S/C24H36O4/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/h14,16-20,25,27H,3-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1
LESMUPYSKQPXRH-BMPKRDENSA-N
CSID:169427, http://www.chemspider.com/Chemical-Structure.169427.html (accessed 22:18, Apr 23, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.18 (Adapted Stein & Brown method) Melting Pt (deg C): 219.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-013 (Modified Grain method) Subcooled liquid VP: 2.13E-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): 2.856 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 62.855 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.204E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -6.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.997 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3437 Biowin2 (Non-Linear Model) : 0.0772 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0043 (months ) Biowin4 (Primary Survey Model) : 3.1852 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5502 Biowin6 (MITI Non-Linear Model): 0.1169 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2176 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): 2.84E-009 Pa (2.13E-011 mm Hg) Log Koa (Koawin est ): 9.997 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06E+003 Octanol/air (Koa) model: 0.00244 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.163 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.1334 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.964 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 = 2.096 (BCF = 124.7) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 1.05E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.099E+005 hours (4580 days) Half-Life from Model Lake : 1.199E+006 hours (4.997E+004 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 0.0341 1.27 1000 Water 13.8 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 1.65 1.3e+004 0 Persistence Time: 1.67e+003 hr
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