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- Double-bond stereo
- 4 of 9 defined stereocentres
(2E)-2-Methyl-6-[(1R,4S,9R,17R)-5,9,17-trimethyl-11,16-dioxo-18-oxapentacyclo[10.5.2.0~1,13~.0~4,12~.0~5,9~]nonadec-8-yl]-2-heptenoic acid
C[C@H]1C(=O)CCC2[C@]13CC[C@@H]4C2(CO3)C(=O)C[C@]5(C4(CCC5C(C)CC/C=C(\C)/C(=O)O)C)C
InChI=1S/C29H42O5/c1-17(7-6-8-18(2)25(32)33)20-11-13-26(4)22-12-14-29-19(3)21(30)9-10-23(29)28(22,16-34-29)24(31)15-27(20,26)5/h8,17,19-20,22-23H,6-7,9-16H2,1-5H3,(H,32,33)/b18-8+/t17?,19-,20?,22-,23?,26?,27+,28?,29-/m0/s1
MCUZNXISZNDGTB-MDQKUEDKSA-N
CSID:4479113, http://www.chemspider.com/Chemical-Structure.4479113.html (accessed 15:37, Jun 14, 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) = 5.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.84 (Adapted Stein & Brown method) Melting Pt (deg C): 241.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.05E-012 (Modified Grain method) Subcooled liquid VP: 6.8E-010 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): 0.03086 log Kow used: 5.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.058371 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.121E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.79 (KowWin est) Log Kaw used: -13.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.943 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4733 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6216 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8863 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2645 Biowin6 (MITI Non-Linear Model): 0.0109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7427 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): 9.07E-008 Pa (6.8E-010 mm Hg) Log Koa (Koawin est ): 18.943 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 33.1 Octanol/air (Koa) model: 2.15E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.9625 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.223 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3862 Log Koc: 3.587 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 = 0.750 (BCF = 5.623) log Kow used: 5.79 (estimated) Volatilization from Water: Henry LC: 1.72E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.385E+011 hours (3.077E+010 days) Half-Life from Model Lake : 8.056E+012 hours (3.357E+011 days) Removal In Wastewater Treatment: Total removal: 91.01 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.25 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 4.04e-006 1.48 1000 Water 1.48 4.32e+003 1000 Soil 64.4 8.64e+003 1000 Sediment 34.2 3.89e+004 0 Persistence Time: 1.22e+004 hr
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