Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(1R)-1-(4-Biphenylyl)ethanaminium
C[C@H](c1ccc(cc1)c2ccccc2)[NH3+]
InChI=1S/C14H15N/c1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11H,15H2,1H3/p+1/t11-/m1/s1
QVLZRPPCCDKMPO-LLVKDONJSA-O
CSID:1872780, http://www.chemspider.com/Chemical-Structure.1872780.html (accessed 13:04, May 11, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 331.06 (Adapted Stein & Brown method) Melting Pt (deg C): 93.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.98E-005 (Modified Grain method) Subcooled liquid VP: 0.000369 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): 770.2 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 104.11 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.23E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.689E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -5.594 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.844 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9355 Biowin2 (Non-Linear Model) : 0.9576 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8097 (weeks ) Biowin4 (Primary Survey Model) : 3.6113 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2231 Biowin6 (MITI Non-Linear Model): 0.1100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3262 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): 0.0492 Pa (0.000369 mm Hg) Log Koa (Koawin est ): 8.844 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.1E-005 Octanol/air (Koa) model: 0.000171 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0022 Mackay model : 0.00485 Octanol/air (Koa) model: 0.0135 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.6729 E-12 cm3/molecule-sec Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.750 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00353 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.319E+004 Log Koc: 4.365 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 = 1.803 (BCF = 63.56) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 6.23E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.32E+004 hours (550.1 days) Half-Life from Model Lake : 1.441E+005 hours (6005 days) Removal In Wastewater Treatment: Total removal: 8.48 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 0.351 5.5 1000 Water 22.1 360 1000 Soil 76.9 720 1000 Sediment 0.596 3.24e+003 0 Persistence Time: 536 hr
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