Try beta.chemspider
- Double-bond stereo
- 7 of 7 defined stereocentres
5-Hydroxy-4-{(2E,4E,6R)-4-methyl-6-[(1R,2S,4R,6R,7R,8R)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.0~2,4~]dec-8-yl]-2,4-heptadienoyl}-1,2-dihydro-3H-pyrrol-3-one
C[C@H]1[C@@H]2C(=O)[C@H]3[C@](O3)([C@@](O2)(O[C@@H]1[C@H](C)/C=C(\C)/C=C/C(=O)C4=C(NCC4=O)O)C)C
InChI=1S/C22H27NO7/c1-10(6-7-13(24)15-14(25)9-23-20(15)27)8-11(2)17-12(3)18-16(26)19-21(4,30-19)22(5,28-17)29-18/h6-8,11-12,17-19,23,27H,9H2,1-5H3/b7-6+,10-8+/t11-,12-,17-,18-,19+,21+,22-/m1/s1
QAJQBKCKMWVTHU-XLUDVLRBSA-N
CSID:4591906, http://www.chemspider.com/Chemical-Structure.4591906.html (accessed 07:31, Apr 25, 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): 560.90 (Adapted Stein & Brown method) Melting Pt (deg C): 241.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-014 (Modified Grain method) Subcooled liquid VP: 2.47E-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): 8.48 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9219.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Epoxides Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.61E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.384E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -19.568 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.438 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5281 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9434 (months ) Biowin4 (Primary Survey Model) : 3.0154 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1969 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2162 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): 3.29E-010 Pa (2.47E-012 mm Hg) Log Koa (Koawin est ): 22.438 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.11E+003 Octanol/air (Koa) model: 6.73E+009 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 = 197.1561 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.651 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 36.322498 E-17 cm3/molecule-sec Half-Life = 0.032 Days (at 7E11 mol/cm3) Half-Life = 45.433 Min 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 4.099E-004 L/mol-sec Ka Half-Life at pH 7: 535.774 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.508 (BCF = 32.23) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 6.61E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.81E+018 hours (7.541E+016 days) Half-Life from Model Lake : 1.974E+019 hours (8.226E+017 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 1.98e-009 0.479 1000 Water 11.4 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 0.212 1.3e+004 0 Persistence Time: 2.62e+003 hr
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