Try beta.chemspider
- Charge
- 4 of 4 defined stereocentres
(1S,2S,4S,5S)-9-Hydroxy-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonane
c1ccc(cc1)[C@@H]2[C@@H]3CCC[C@H](C3O)[C@H]([NH2+]2)c4ccccc4
InChI=1S/C20H23NO/c22-20-16-12-7-13-17(20)19(15-10-5-2-6-11-15)21-18(16)14-8-3-1-4-9-14/h1-6,8-11,16-22H,7,12-13H2/p+1/t16-,17-,18+,19+/m0/s1
USAKVYHRWZXKIZ-INDMIFKZSA-O
CSID:1468325, http://www.chemspider.com/Chemical-Structure.1468325.html (accessed 23:14, Apr 25, 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): 430.55 (Adapted Stein & Brown method) Melting Pt (deg C): 164.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.43E-010 (Modified Grain method) Subcooled liquid VP: 2.32E-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): 79.15 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 57.72 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.22E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.112E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -9.763 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.553 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1766 Biowin2 (Non-Linear Model) : 0.9907 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7792 (weeks ) Biowin4 (Primary Survey Model) : 3.6069 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1928 Biowin6 (MITI Non-Linear Model): 0.0400 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4527 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): 3.09E-006 Pa (2.32E-008 mm Hg) Log Koa (Koawin est ): 13.553 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.97 Octanol/air (Koa) model: 8.77 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 138.5071 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.927 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.181E+004 Log Koc: 4.621 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 = 2.219 (BCF = 165.4) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 4.22E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.377E+008 hours (9.902E+006 days) Half-Life from Model Lake : 2.593E+009 hours (1.08E+008 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 0.00323 1.85 1000 Water 16 360 1000 Soil 82.7 720 1000 Sediment 1.3 3.24e+003 0 Persistence Time: 781 hr
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