Try beta.chemspider
- Double-bond stereo
(7E)-11,12,13-Trihydroxy-3-isobutyl-4,5,8-trimethyl-3,3a,4,6a,9,10,11,12,13,14-decahydro-1H-cycloundeca[d]isoindole-1,15(2H)-dione
O=C1NC(C3C(\C(=C/C2\C=C(/C)CCC(O)C(O)C(O)CC(=O)C123)C)C)CC(C)C
InChI=1S/C24H37NO5/c1-12(2)8-17-21-15(5)14(4)10-16-9-13(3)6-7-18(26)22(29)19(27)11-20(28)24(16,21)23(30)25-17/h9-10,12,15-19,21-22,26-27,29H,6-8,11H2,1-5H3,(H,25,30)/b13-9+
PLGNVFSTPJUFKJ-UKTHLTGXSA-N
CSID:8107529, http://www.chemspider.com/Chemical-Structure.8107529.html (accessed 15:47, May 21, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.48 (Adapted Stein & Brown method) Melting Pt (deg C): 270.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-018 (Modified Grain method) Subcooled liquid VP: 1.38E-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): 2.603 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16814 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.875E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -15.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.626 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0570 Biowin2 (Non-Linear Model) : 0.7149 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4631 (weeks-months) Biowin4 (Primary Survey Model) : 3.6605 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4188 Biowin6 (MITI Non-Linear Model): 0.0152 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8283 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): 1.84E-013 Pa (1.38E-015 mm Hg) Log Koa (Koawin est ): 18.626 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.63E+007 Octanol/air (Koa) model: 1.04E+006 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 = 265.8129 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.972 Min Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! 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 : 695.7 Log Koc: 2.842 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 = 1.959 (BCF = 90.97) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 1.63E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.357E+013 hours (3.066E+012 days) Half-Life from Model Lake : 8.026E+014 hours (3.344E+013 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 0.01 0.24 1000 Water 17.7 900 1000 Soil 81.1 1.8e+003 1000 Sediment 1.14 8.1e+003 0 Persistence Time: 1.09e+003 hr
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