- 9 of 9 defined stereocentres
(3beta,5beta,16beta,17alpha)-3,5,14,16-Tetrahydroxy-19-oxocard-20(22)-enolide
C[C@]12CC[C@H]3[C@H]([C@]1(C[C@@H]([C@H]2C4=CC(=O)OC4)O)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O
InChI=1S/C23H32O7/c1-20-5-3-15-16(4-7-22(28)9-14(25)2-6-21(15,22)12-24)23(20,29)10-17(26)19(20)13-8-18(27)30-11-13/h8,12,14-17,19,25-26,28-29H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20+,21-,22-,23-/m0/s1
LKRKDJSHACERQF-VERQPPEYSA-N
CSID:10259292, http://www.chemspider.com/Chemical-Structure.10259292.html (accessed 12:07, Mar 21, 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) = -1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.43 (Adapted Stein & Brown method) Melting Pt (deg C): 257.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.63E-017 (Modified Grain method) Subcooled liquid VP: 1.24E-014 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): 3.513e+004 log Kow used: -1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.80E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.717E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.39 (KowWin est) Log Kaw used: -13.625 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.235 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5879 Biowin2 (Non-Linear Model) : 0.9744 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9039 (months ) Biowin4 (Primary Survey Model) : 3.3118 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0554 Biowin6 (MITI Non-Linear Model): 0.6703 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9769 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): 1.65E-012 Pa (1.24E-014 mm Hg) Log Koa (Koawin est ): 12.235 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81E+006 Octanol/air (Koa) model: 0.422 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.971 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.8413 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.108 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 : 374.5 Log Koc: 2.573 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: -1.39 (estimated) Volatilization from Water: Henry LC: 5.8E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.07E+012 hours (8.625E+010 days) Half-Life from Model Lake : 2.258E+013 hours (9.409E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0763 1.39 1000 Water 55 1.44e+003 1000 Soil 44.8 2.88e+003 1000 Sediment 0.107 1.3e+004 0 Persistence Time: 763 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight