Try beta.chemspider
- 7 of 7 defined stereocentres
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-Dimethylhexadecahydro-1H-indeno[5,4-f]quinolin-7-amine
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2N)CC[C@@H]4[C@@]3(CCCN4)C
InChI=1S/C18H32N2/c1-17-10-8-14-12(13(17)5-6-15(17)19)4-7-16-18(14,2)9-3-11-20-16/h12-16,20H,3-11,19H2,1-2H3/t12-,13-,14-,15-,16+,17-,18+/m0/s1
MMXIDJBKJXKVCE-KTSXYBPLSA-N
CSID:89747, http://www.chemspider.com/Chemical-Structure.89747.html (accessed 20:51, Apr 26, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.17 (Adapted Stein & Brown method) Melting Pt (deg C): 138.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.65E-006 (Modified Grain method) Subcooled liquid VP: 6.41E-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): 368.7 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8746.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.02E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.588E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -6.609 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.729 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5557 Biowin2 (Non-Linear Model) : 0.1049 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2128 (months ) Biowin4 (Primary Survey Model) : 3.2285 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3320 Biowin6 (MITI Non-Linear Model): 0.0240 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5198 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): 0.00855 Pa (6.41E-005 mm Hg) Log Koa (Koawin est ): 9.729 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000351 Octanol/air (Koa) model: 0.00132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0125 Mackay model : 0.0273 Octanol/air (Koa) model: 0.0952 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 159.6012 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.804 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0199 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.303E+004 Log Koc: 4.634 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 = 1.704 (BCF = 50.58) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 6.02E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.617E+005 hours (6738 days) Half-Life from Model Lake : 1.764E+006 hours (7.351E+004 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 0.0188 1.61 1000 Water 12.3 1.44e+003 1000 Soil 87.3 2.88e+003 1000 Sediment 0.411 1.3e+004 0 Persistence Time: 2.1e+003 hr
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