Try beta.chemspider
- 5 of 9 defined stereocentres
(5alpha,8xi,9xi,14alpha,17alpha)-12,14-Dihydroxy-3-[(3-pyridinylcarbonyl)oxy]card-20(22)-enolide
C[C@]12CCC(C[C@@H]1CCC3C2CC([C@]4([C@]3(CC[C@H]4C5=CC(=O)OC5)O)C)O)OC(=O)c6cccnc6
InChI=1S/C29H37NO6/c1-27-9-7-20(36-26(33)17-4-3-11-30-15-17)13-19(27)5-6-22-23(27)14-24(31)28(2)21(8-10-29(22,28)34)18-12-25(32)35-16-18/h3-4,11-12,15,19-24,31,34H,5-10,13-14,16H2,1-2H3/t19-,20?,21-,22?,23?,24?,27-,28-,29+/m0/s1
HUSLZZQHERKPKL-CWBIZZTHSA-N
CSID:17463841, http://www.chemspider.com/Chemical-Structure.17463841.html (accessed 23:20, 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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.51 (Adapted Stein & Brown method) Melting Pt (deg C): 271.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-017 (Modified Grain method) Subcooled liquid VP: 5.18E-015 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): 2.685 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 602.42 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.86E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.453E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -13.802 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.672 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3123 Biowin2 (Non-Linear Model) : 0.1736 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6938 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2410 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5477 Biowin6 (MITI Non-Linear Model): 0.0374 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5069 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): 6.91E-013 Pa (5.18E-015 mm Hg) Log Koa (Koawin est ): 16.672 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.34E+006 Octanol/air (Koa) model: 1.15E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.7201 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.610 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 : 1.24E+004 Log Koc: 4.094 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 = 1.513 (BCF = 32.56) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 3.86E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.377E+012 hours (1.407E+011 days) Half-Life from Model Lake : 3.684E+013 hours (1.535E+012 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.61 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 0.02 1.73 1000 Water 10.6 4.32e+003 1000 Soil 89.2 8.64e+003 1000 Sediment 0.215 3.89e+004 0 Persistence Time: 3.62e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight