Try beta.chemspider
- 4 of 4 defined stereocentres
(3R,5R,7aS,11aR)-5-Hexyl-3-(phenoxymethyl)decahydro-1H-pyrrolo[2,1-j]quinoline
O(c1ccccc1)C[C@@H]3N2[C@@H](CC[C@H]4[C@]2(CC3)CCCC4)CCCCCC
InChI=1S/C25H39NO/c1-2-3-4-6-12-22-16-15-21-11-9-10-18-25(21)19-17-23(26(22)25)20-27-24-13-7-5-8-14-24/h5,7-8,13-14,21-23H,2-4,6,9-12,15-20H2,1H3/t21-,22+,23+,25+/m0/s1
FRXOQCUJVBADAZ-XJTUCQONSA-N
CSID:9008206, http://www.chemspider.com/Chemical-Structure.9008206.html (accessed 14:02, Jun 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) = 7.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.28 (Adapted Stein & Brown method) Melting Pt (deg C): 167.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.36E-008 (Modified Grain method) Subcooled liquid VP: 1.27E-006 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): 0.01334 log Kow used: 7.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0025526 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.589E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.68 (KowWin est) Log Kaw used: -4.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.968 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5508 Biowin2 (Non-Linear Model) : 0.4269 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1777 (months ) Biowin4 (Primary Survey Model) : 3.2241 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3238 Biowin6 (MITI Non-Linear Model): 0.0717 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7371 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): 0.000169 Pa (1.27E-006 mm Hg) Log Koa (Koawin est ): 11.968 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0177 Octanol/air (Koa) model: 0.228 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.39 Mackay model : 0.586 Octanol/air (Koa) model: 0.948 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.3823 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.970 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.975E+006 Log Koc: 6.697 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 = 3.883 (BCF = 7637) log Kow used: 7.68 (estimated) Volatilization from Water: Henry LC: 1.26E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 895.3 hours (37.3 days) Half-Life from Model Lake : 9928 hours (413.7 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.0185 1.94 1000 Water 1.42 1.44e+003 1000 Soil 30.4 2.88e+003 1000 Sediment 68.1 1.3e+004 0 Persistence Time: 4.71e+003 hr
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