- 5 of 5 defined stereocentres
(6aR,7S,9aS,11S,13aS)-5,11-Dihydroxy-6a,7,10,10-tetramethyl-1,2,6,6a,7,8,9,9a,10,11,12,13-dodecahydro-3H-benzo[8,8a]chromeno[2,3-e]isoindol-3-one
C[C@H]1CC[C@@H]2[C@]3([C@@]1(Cc4c(cc5c(c4O3)CNC5=O)O)C)CC[C@@H](C2(C)C)O
InChI=1S/C23H31NO4/c1-12-5-6-17-21(2,3)18(26)7-8-23(17)22(12,4)10-14-16(25)9-13-15(19(14)28-23)11-24-20(13)27/h9,12,17-18,25-26H,5-8,10-11H2,1-4H3,(H,24,27)/t12-,17-,18-,22+,23-/m0/s1
KUWCILGWLAWLGB-SFJHCMNLSA-N
CSID:431759, http://www.chemspider.com/Chemical-Structure.431759.html (accessed 11:17, Apr 20, 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.20 (Adapted Stein & Brown method) Melting Pt (deg C): 242.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.34E-015 (Modified Grain method) Subcooled liquid VP: 2.09E-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): 0.7957 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.622 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.954E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -16.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.189 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6835 Biowin2 (Non-Linear Model) : 0.4770 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7401 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2144 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3300 Biowin6 (MITI Non-Linear Model): 0.0392 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2475 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): 2.79E-010 Pa (2.09E-012 mm Hg) Log Koa (Koawin est ): 21.189 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E+004 Octanol/air (Koa) model: 3.79E+008 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 = 241.7890 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.531 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.29E+004 Log Koc: 4.111 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 = 3.136 (BCF = 1369) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 1.51E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.613E+014 hours (3.172E+013 days) Half-Life from Model Lake : 8.305E+015 hours (3.46E+014 days) Removal In Wastewater Treatment: Total removal: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 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 1.5e-006 1.06 1000 Water 2.94 4.32e+003 1000 Soil 83.4 8.64e+003 1000 Sediment 13.6 3.89e+004 0 Persistence Time: 9.42e+003 hr
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