Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(2E,4E)-5-[(1R,7S,8R,9R)-4,7-Bis(methoxycarbonyl)-9-methyl-11-oxo-10-oxatricyclo[6.3.2.0~1,7~]tridec-3-en-9-yl]-2-methyl-2,4-pentadienoic acid
C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OC)C(=O)OC)C(=O)O1)C)/C(=O)O
InChI=1S/C23H28O8/c1-14(17(24)25)6-5-10-21(2)16-9-12-22(19(27)31-21)11-7-15(18(26)29-3)8-13-23(16,22)20(28)30-4/h5-7,10,16H,8-9,11-13H2,1-4H3,(H,24,25)/b10-5+,14-6+/t16-,21+,22+,23+/m0/s1
XRLYZNSOXNPKOR-CBDALDGHSA-N
CSID:4940862, http://www.chemspider.com/Chemical-Structure.4940862.html (accessed 08:02, Jun 17, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.50 (Adapted Stein & Brown method) Melting Pt (deg C): 227.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-011 (Modified Grain method) Subcooled liquid VP: 3.05E-009 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): 11.7 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8934 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.75E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.922E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -12.399 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.459 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5851 Biowin2 (Non-Linear Model) : 0.9898 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3923 (weeks-months) Biowin4 (Primary Survey Model) : 3.8359 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9782 Biowin6 (MITI Non-Linear Model): 0.7223 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6373 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): 4.07E-007 Pa (3.05E-009 mm Hg) Log Koa (Koawin est ): 15.459 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.38 Octanol/air (Koa) model: 706 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.0033 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.211 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 12.658750 E-17 cm3/molecule-sec Half-Life = 0.091 Days (at 7E11 mol/cm3) Half-Life = 2.173 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.01E+004 Log Koc: 4.004 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: 3.06 (estimated) Volatilization from Water: Henry LC: 9.75E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.249E+011 hours (5.203E+009 days) Half-Life from Model Lake : 1.362E+012 hours (5.676E+010 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 3.26e-005 1.15 1000 Water 12.6 900 1000 Soil 87 1.8e+003 1000 Sediment 0.329 8.1e+003 0 Persistence Time: 1.79e+003 hr
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