Try beta.chemspider
- 7 of 7 defined stereocentres
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-Dimethyl-7-(3-methylbutanoyl)-1,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-2H-indeno[5,4-f]quinolin-2-one
CC(C)CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C=CC(=O)N4)C)C
InChI=1S/C23H35NO2/c1-14(2)13-19(25)18-7-6-16-15-5-8-20-23(4,12-10-21(26)24-20)17(15)9-11-22(16,18)3/h10,12,14-18,20H,5-9,11,13H2,1-4H3,(H,24,26)/t15-,16-,17-,18+,20+,22-,23+/m0/s1
RDPJISLOFXUIDK-RLAPWRJVSA-N
CSID:5293340, http://www.chemspider.com/Chemical-Structure.5293340.html (accessed 17:47, May 16, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.49 (Adapted Stein & Brown method) Melting Pt (deg C): 203.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-009 (Modified Grain method) Subcooled liquid VP: 8.04E-008 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): 3.893 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.654 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.80E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.245E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -8.707 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4264 Biowin2 (Non-Linear Model) : 0.0364 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9081 (months ) Biowin4 (Primary Survey Model) : 3.2082 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2214 Biowin6 (MITI Non-Linear Model): 0.0173 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9202 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): 1.07E-005 Pa (8.04E-008 mm Hg) Log Koa (Koawin est ): 12.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.28 Octanol/air (Koa) model: 0.627 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.91 Mackay model : 0.957 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.2738 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.203 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.811E+004 Log Koc: 4.258 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 = 2.146 (BCF = 139.9) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 4.8E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.306E+007 hours (9.61E+005 days) Half-Life from Model Lake : 2.516E+008 hours (1.048E+007 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 0.00348 4.28 1000 Water 9.03 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.29 1.3e+004 0 Persistence Time: 2.81e+003 hr
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