Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
3-({[(2S,4S)-2-Isopropyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]acetyl}amino)-N,N-dimethyl-1-propanaminium
O=C(NCCC[NH+](C)C)C[C@@]2(c1ccc(cc1)C)C[C@H](OCC2)C(C)C
InChI=1S/C22H36N2O2/c1-17(2)20-15-22(11-14-26-20,19-9-7-18(3)8-10-19)16-21(25)23-12-6-13-24(4)5/h7-10,17,20H,6,11-16H2,1-5H3,(H,23,25)/p+1/t20-,22-/m0/s1
VPRGUMSCKKEJOK-UNMCSNQZSA-O
CSID:5443271, http://www.chemspider.com/Chemical-Structure.5443271.html (accessed 11:52, Jun 1, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.09 (Adapted Stein & Brown method) Melting Pt (deg C): 204.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.2E-010 (Modified Grain method) Subcooled liquid VP: 7.33E-008 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): 1.864 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 135.98 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.03E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.341E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -12.433 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.483 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1042 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7978 (months ) Biowin4 (Primary Survey Model) : 3.0133 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0450 Biowin6 (MITI Non-Linear Model): 0.0112 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8524 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): 9.77E-006 Pa (7.33E-008 mm Hg) Log Koa (Koawin est ): 16.483 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.307 Octanol/air (Koa) model: 7.46E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.917 Mackay model : 0.961 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.0072 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.980 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.003E+004 Log Koc: 4.602 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 = 2.418 (BCF = 261.6) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 9.03E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.231E+011 hours (5.13E+009 days) Half-Life from Model Lake : 1.343E+012 hours (5.596E+010 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 7.27e-007 1.96 1000 Water 8.43 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 2.85 1.3e+004 0 Persistence Time: 2.94e+003 hr
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