Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(3R,5R)-1-{2-[(3-Bromophenyl)amino]-2-oxoethyl}-3,5-dimethylpiperidinium
Brc1cccc(c1)NC(=O)C[NH+]2C[C@H](C)C[C@@H](C)C2
InChI=1S/C15H21BrN2O/c1-11-6-12(2)9-18(8-11)10-15(19)17-14-5-3-4-13(16)7-14/h3-5,7,11-12H,6,8-10H2,1-2H3,(H,17,19)/p+1/t11-,12-/m1/s1
VUMKFCSFHXPLML-VXGBXAGGSA-O
CSID:7221658, http://www.chemspider.com/Chemical-Structure.7221658.html (accessed 22:09, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.23 (Adapted Stein & Brown method) Melting Pt (deg C): 181.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3E-008 (Modified Grain method) Subcooled liquid VP: 1.28E-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): 5.036 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 346.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.42E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.549E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -8.743 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.533 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4873 Biowin2 (Non-Linear Model) : 0.0563 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0354 (months ) Biowin4 (Primary Survey Model) : 3.1424 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1203 Biowin6 (MITI Non-Linear Model): 0.0195 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6027 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): 0.000171 Pa (1.28E-006 mm Hg) Log Koa (Koawin est ): 12.533 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0176 Octanol/air (Koa) model: 0.838 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.388 Mackay model : 0.584 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.3166 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.174 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.486 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2893 Log Koc: 3.461 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 = 2.220 (BCF = 165.9) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 4.42E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.389E+007 hours (9.954E+005 days) Half-Life from Model Lake : 2.606E+008 hours (1.086E+007 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 0.000385 2.35 1000 Water 8.79 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.57 1.3e+004 0 Persistence Time: 2.87e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight