Try beta.chemspider
- Charge
- 3 of 3 defined stereocentres
(1R,2S,4R)-N-[2-(1H-Indol-3-yl)ethyl]bicyclo[2.2.1]heptan-2-aminium
c1ccc2c(c1)c(c[nH]2)CC[NH2+][C@H]3C[C@@H]4CC[C@@H]3C4
InChI=1S/C17H22N2/c1-2-4-16-15(3-1)14(11-19-16)7-8-18-17-10-12-5-6-13(17)9-12/h1-4,11-13,17-19H,5-10H2/p+1/t12-,13-,17+/m1/s1
BFECIGCDJBMKMC-XNJGSVPQSA-O
CSID:10079156, http://www.chemspider.com/Chemical-Structure.10079156.html (accessed 21:39, Jun 3, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.06 (Adapted Stein & Brown method) Melting Pt (deg C): 147.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.59E-007 (Modified Grain method) Subcooled liquid VP: 9.8E-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): 108.3 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.834 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.12E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.728E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -7.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.784 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8349 Biowin2 (Non-Linear Model) : 0.7472 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5866 (weeks-months) Biowin4 (Primary Survey Model) : 3.4555 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1397 Biowin6 (MITI Non-Linear Model): 0.0256 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0787 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): 0.00131 Pa (9.8E-006 mm Hg) Log Koa (Koawin est ): 11.784 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0023 Octanol/air (Koa) model: 0.149 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0766 Mackay model : 0.155 Octanol/air (Koa) model: 0.923 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 298.5513 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.795 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.73E+004 Log Koc: 4.675 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 = 2.296 (BCF = 197.8) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 3.12E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.993E+006 hours (1.247E+005 days) Half-Life from Model Lake : 3.265E+007 hours (1.36E+006 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 0.00234 0.86 1000 Water 11.5 900 1000 Soil 86.4 1.8e+003 1000 Sediment 2.09 8.1e+003 0 Persistence Time: 1.79e+003 hr
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