Try beta.chemspider
- 8 of 8 defined stereocentres
(3beta,5beta)-3-[(N,N-Diethylglycyl)oxy]-14-hydroxycard-20(22)-enolide
CCN(CC)CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)C
InChI=1S/C29H45NO5/c1-5-30(6-2)17-26(32)35-21-9-12-27(3)20(16-21)7-8-24-23(27)10-13-28(4)22(11-14-29(24,28)33)19-15-25(31)34-18-19/h15,20-24,33H,5-14,16-18H2,1-4H3/t20-,21+,22-,23+,24-,27+,28-,29+/m1/s1
IVHDZYUAMFBHFJ-CZKHRBRPSA-N
CSID:2302738, http://www.chemspider.com/Chemical-Structure.2302738.html (accessed 03:41, Jul 27, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.88 (Adapted Stein & Brown method) Melting Pt (deg C): 244.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.76E-015 (Modified Grain method) Subcooled liquid VP: 1.39E-012 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): 3.871 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.1865 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.10E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.548E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -10.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.467 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1067 Biowin2 (Non-Linear Model) : 0.0411 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5107 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8537 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4823 Biowin6 (MITI Non-Linear Model): 0.0395 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2145 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): 1.85E-010 Pa (1.39E-012 mm Hg) Log Koa (Koawin est ): 14.467 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62E+004 Octanol/air (Koa) model: 71.9 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 = 156.7830 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.819 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 : 9.162E+004 Log Koc: 4.962 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 = 2.324 (BCF = 210.9) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 7.1E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.821E+009 hours (7.588E+007 days) Half-Life from Model Lake : 1.987E+010 hours (8.278E+008 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 0.0111 1.14 1000 Water 6.46 4.32e+003 1000 Soil 91.2 8.64e+003 1000 Sediment 2.3 3.89e+004 0 Persistence Time: 4.59e+003 hr
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