Try beta.chemspider
- 10 of 10 defined stereocentres
(1beta,3beta,5beta,11alpha)-1,3,5,11,14,19-Hexahydroxycard-20(22)-enolide
C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3([C@@H](C[C@@H](C5)O)O)CO)O)O
InChI=1S/C23H34O8/c1-20-9-16(26)19-15(23(20,30)5-3-14(20)12-6-18(28)31-10-12)2-4-21(29)8-13(25)7-17(27)22(19,21)11-24/h6,13-17,19,24-27,29-30H,2-5,7-11H2,1H3/t13-,14+,15+,16+,17+,19+,20+,21-,22+,23-/m0/s1
BXSABLKMKAINIU-QOHCMMFCSA-N
CSID:16735946, http://www.chemspider.com/Chemical-Structure.16735946.html (accessed 04:32, 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) = -1.90 Log Kow (Exper. database match) = -0.02 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.80 (Adapted Stein & Brown method) Melting Pt (deg C): 280.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-018 (Modified Grain method) MP (exp database): 236.5 deg C Subcooled liquid VP: 2.36E-016 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): 1831 log Kow used: -0.02 (expkow database) 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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.876E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.02 (exp database) Log Kaw used: -13.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.319 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6122 Biowin2 (Non-Linear Model) : 0.1736 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1617 (months ) Biowin4 (Primary Survey Model) : 3.3481 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9548 Biowin6 (MITI Non-Linear Model): 0.3817 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6484 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): 3.15E-014 Pa (2.36E-016 mm Hg) Log Koa (Koawin est ): 13.319 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.53E+007 Octanol/air (Koa) model: 5.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.5274 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.277 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 : 9935 Log Koc: 3.997 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: -0.02 (expkow database) Volatilization from Water: Henry LC: 1.12E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.095E+012 hours (4.561E+010 days) Half-Life from Model Lake : 1.194E+013 hours (4.976E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0895 1.51 1000 Water 54.8 1.44e+003 1000 Soil 45 2.88e+003 1000 Sediment 0.108 1.3e+004 0 Persistence Time: 747 hr
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