Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(3S)-1-[(5-Bromo-2-furyl)methyl]-3-(hydroxymethyl)piperidinium
Brc1oc(cc1)C[NH+]2C[C@@H](CO)CCC2
InChI=1S/C11H16BrNO2/c12-11-4-3-10(15-11)7-13-5-1-2-9(6-13)8-14/h3-4,9,14H,1-2,5-8H2/p+1/t9-/m0/s1
UZLQTQLPMQPQKD-VIFPVBQESA-O
CSID:5311308, http://www.chemspider.com/Chemical-Structure.5311308.html (accessed 11:05, Apr 23, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 340.32 (Adapted Stein & Brown method) Melting Pt (deg C): 116.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-006 (Modified Grain method) Subcooled liquid VP: 9.86E-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): 1841 log Kow used: 2.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 57177 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]: 2.430E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (KowWin est) Log Kaw used: -8.620 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.940 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4602 Biowin2 (Non-Linear Model) : 0.0249 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3625 (weeks-months) Biowin4 (Primary Survey Model) : 3.1401 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2411 Biowin6 (MITI Non-Linear Model): 0.0862 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7188 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 (9.86E-006 mm Hg) Log Koa (Koawin est ): 10.940 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00228 Octanol/air (Koa) model: 0.0214 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0761 Mackay model : 0.154 Octanol/air (Koa) model: 0.631 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.7123 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.932 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 398 Log Koc: 2.600 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 = 0.436 (BCF = 2.731) log Kow used: 2.32 (estimated) Volatilization from Water: Henry LC: 5.87E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.651E+007 hours (6.881E+005 days) Half-Life from Model Lake : 1.802E+008 hours (7.507E+006 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 0.000552 1.86 1000 Water 18.1 900 1000 Soil 81.8 1.8e+003 1000 Sediment 0.109 8.1e+003 0 Persistence Time: 1.57e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight