Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(2S)-2-[Hydroxy(diphenyl)methyl]-1-methylpyrrolidinium
OC(c1ccccc1)(c2ccccc2)[C@H]3[NH+](C)CCC3
InChI=1S/C18H21NO/c1-19-14-8-13-17(19)18(20,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17,20H,8,13-14H2,1H3/p+1/t17-/m0/s1
XIJAGFLYYNXCAB-KRWDZBQOSA-O
CSID:5323212, http://www.chemspider.com/Chemical-Structure.5323212.html (accessed 05:06, Jul 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
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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.63 (Adapted Stein & Brown method) Melting Pt (deg C): 136.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.2E-008 (Modified Grain method) Subcooled liquid VP: 6.82E-007 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): 381.2 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 582.16 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.98E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.799E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -9.435 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.605 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4872 Biowin2 (Non-Linear Model) : 0.2431 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1854 (months ) Biowin4 (Primary Survey Model) : 3.0303 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0537 Biowin6 (MITI Non-Linear Model): 0.0212 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4911 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): 9.09E-005 Pa (6.82E-007 mm Hg) Log Koa (Koawin est ): 12.605 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.033 Octanol/air (Koa) model: 0.989 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.544 Mackay model : 0.725 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 138.6129 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.926 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.634 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8001 Log Koc: 3.903 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 = 1.738 (BCF = 54.65) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 8.98E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.066E+008 hours (4.442E+006 days) Half-Life from Model Lake : 1.163E+009 hours (4.846E+007 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 0.000106 1.85 1000 Water 10 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.378 1.3e+004 0 Persistence Time: 2.74e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight