Try beta.chemspider
- 5 of 8 defined stereocentres
(3beta,5beta,8xi,9xi,17xi)-3-Acetoxy-14-hydroxycard-20(22)-enolide
CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2CC[C@]4([C@@]3(CCC4C5=CC(=O)OC5)O)C)C
InChI=1S/C25H36O5/c1-15(26)30-18-6-9-23(2)17(13-18)4-5-21-20(23)7-10-24(3)19(8-11-25(21,24)28)16-12-22(27)29-14-16/h12,17-21,28H,4-11,13-14H2,1-3H3/t17-,18+,19?,20?,21?,23+,24-,25+/m1/s1
WJOGTCZNZPHODB-YLERCCKHSA-N
CSID:5140690, http://www.chemspider.com/Chemical-Structure.5140690.html (accessed 22:43, Jun 15, 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) = 3.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.19 (Adapted Stein & Brown method) Melting Pt (deg C): 217.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.44E-013 (Modified Grain method) Subcooled liquid VP: 8.49E-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): 5.012 log Kow used: 3.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.496 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.07E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.136E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.74 (KowWin est) Log Kaw used: -8.779 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.519 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3458 Biowin2 (Non-Linear Model) : 0.5207 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9227 (months ) Biowin4 (Primary Survey Model) : 3.2443 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6301 Biowin6 (MITI Non-Linear Model): 0.1672 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1380 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): 1.13E-008 Pa (8.49E-011 mm Hg) Log Koa (Koawin est ): 12.519 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 265 Octanol/air (Koa) model: 0.811 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.4255 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.823 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 : 1.05E+004 Log Koc: 4.021 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 = 2.179 (BCF = 151) log Kow used: 3.74 (estimated) Volatilization from Water: Henry LC: 4.07E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.936E+007 hours (1.223E+006 days) Half-Life from Model Lake : 3.203E+008 hours (1.335E+007 days) Removal In Wastewater Treatment: Total removal: 19.74 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.50 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 0.046 1.84 1000 Water 13.3 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 2.1 1.3e+004 0 Persistence Time: 1.72e+003 hr
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