Try beta.chemspider
- 7 of 7 defined stereocentres
N-(4-Methoxyphenyl)-2-methyl-N-[(4aR,4bS,6aS,7S,9aS,9bR,11aR)-1,4a,6a-trimethyl-2-oxohexadecahydro-1H-indeno[5,4-f]quinolin-7-yl]propanamide
CC(C)C(=O)N([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)N4C)C)C)C5=CC=C(C=C5)OC
InChI=1S/C30H44N2O3/c1-19(2)28(34)32(20-7-9-21(35-6)10-8-20)26-14-12-23-22-11-13-25-29(3,18-16-27(33)31(25)5)24(22)15-17-30(23,26)4/h7-10,19,22-26H,11-18H2,1-6H3/t22-,23-,24-,25+,26-,29+,30-/m0/s1
RVWWYYYXZGBXRH-RJXFYEIWSA-N
CSID:8565870, http://www.chemspider.com/Chemical-Structure.8565870.html (accessed 02:04, Jul 7, 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) = 4.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.18 (Adapted Stein & Brown method) Melting Pt (deg C): 253.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.82E-013 (Modified Grain method) Subcooled liquid VP: 1.5E-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): 0.06554 log Kow used: 4.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.65165 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.05E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.652E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.87 (KowWin est) Log Kaw used: -8.781 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.651 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7030 Biowin2 (Non-Linear Model) : 0.5908 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5461 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3353 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0705 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5780 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): 2E-008 Pa (1.5E-010 mm Hg) Log Koa (Koawin est ): 13.651 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 150 Octanol/air (Koa) model: 11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.5554 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.769 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.207E+005 Log Koc: 5.344 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 = 3.053 (BCF = 1129) log Kow used: 4.87 (estimated) Volatilization from Water: Henry LC: 4.05E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.17E+007 hours (1.321E+006 days) Half-Life from Model Lake : 3.458E+008 hours (1.441E+007 days) Removal In Wastewater Treatment: Total removal: 73.16 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.52 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 0.0234 3.54 1000 Water 4.45 4.32e+003 1000 Soil 79.4 8.64e+003 1000 Sediment 16.1 3.89e+004 0 Persistence Time: 5.9e+003 hr
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