Try beta.chemspider
- 7 of 7 defined stereocentres
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-7-(Cyclohexylamino)-1,4a,6a-trimethylhexadecahydro-2H-indeno[5,4-f]quinolin-2-one
O=C5N([C@H]4[C@]([C@@H]3[C@H]([C@H]2[C@]([C@@H](NC1CCCCC1)CC2)(C)CC3)CC4)(C)CC5)C
InChI=1S/C25H42N2O/c1-24-15-13-20-18(9-12-22-25(20,2)16-14-23(28)27(22)3)19(24)10-11-21(24)26-17-7-5-4-6-8-17/h17-22,26H,4-16H2,1-3H3/t18-,19-,20-,21-,22+,24-,25+/m0/s1
DCTMDYXKGNIIGB-BLZXGSKESA-N
CSID:8493474, http://www.chemspider.com/Chemical-Structure.8493474.html (accessed 20:53, Aug 5, 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.71 (Adapted Stein & Brown method) Melting Pt (deg C): 204.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-009 (Modified Grain method) Subcooled liquid VP: 7.93E-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): 0.1788 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.822 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.87E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.874E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -8.620 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.670 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5596 Biowin2 (Non-Linear Model) : 0.1065 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8908 (months ) Biowin4 (Primary Survey Model) : 3.2318 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1894 Biowin6 (MITI Non-Linear Model): 0.0075 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7852 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): 1.06E-005 Pa (7.93E-008 mm Hg) Log Koa (Koawin est ): 13.670 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.284 Octanol/air (Koa) model: 11.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.911 Mackay model : 0.958 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 165.0896 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.777 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.153E+005 Log Koc: 5.062 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 = 3.192 (BCF = 1555) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 5.87E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.961E+007 hours (8.172E+005 days) Half-Life from Model Lake : 2.14E+008 hours (8.915E+006 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 0.00323 1.55 1000 Water 6.22 1.44e+003 1000 Soil 72.6 2.88e+003 1000 Sediment 21.2 1.3e+004 0 Persistence Time: 3.37e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight