- 6 of 9 defined stereocentres
(6beta,20xi)-Hetisan-13-one
C[C@@]12CCCC34[C@@H]1[C@H]5CC67[C@H]3C[C@@H](C(=C)C6)C(=O)[C@@H]7C4N5C2
InChI=1S/C20H25NO/c1-10-7-19-8-12-16-18(2)4-3-5-20(16)13(19)6-11(10)15(22)14(19)17(20)21(12)9-18/h11-14,16-17H,1,3-9H2,2H3/t11-,12+,13+,14+,16+,17?,18-,19?,20?/m0/s1
AEQMMISNDMJYNF-RKTUKQBDSA-N
CSID:113576, http://www.chemspider.com/Chemical-Structure.113576.html (accessed 23:05, Apr 19, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 364.42 (Adapted Stein & Brown method) Melting Pt (deg C): 149.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.26E-006 (Modified Grain method) Subcooled liquid VP: 5.99E-005 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): 47.88 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2744 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.91E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.647E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -6.697 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.727 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1433 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6327 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6510 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2945 Biowin6 (MITI Non-Linear Model): 0.0207 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4634 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): 0.00799 Pa (5.99E-005 mm Hg) Log Koa (Koawin est ): 10.727 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000376 Octanol/air (Koa) model: 0.0131 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0134 Mackay model : 0.0292 Octanol/air (Koa) model: 0.512 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.3043 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.993 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.0213 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1607 Log Koc: 3.206 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 = 2.405 (BCF = 254) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 4.91E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.05E+005 hours (8540 days) Half-Life from Model Lake : 2.236E+006 hours (9.317E+004 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 0.00579 1.83 1000 Water 4.78 4.32e+003 1000 Soil 93 8.64e+003 1000 Sediment 2.22 3.89e+004 0 Persistence Time: 6.52e+003 hr
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