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- Charge
- 1 of 1 defined stereocentres
(1R)-2-Hydroxy-1-phenylethanaminium
OC[C@@H](c1ccccc1)[NH3+]
InChI=1S/C8H11NO/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/p+1/t8-/m0/s1
IJXJGQCXFSSHNL-QMMMGPOBSA-O
CSID:5323471, http://www.chemspider.com/Chemical-Structure.5323471.html (accessed 08:43, May 13, 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) = -3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.13 (Adapted Stein & Brown method) Melting Pt (deg C): 167.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.14E-009 (Modified Grain method) Subcooled liquid VP: 9.32E-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): 1e+006 log Kow used: -3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12231 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.75E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.709E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.16 (KowWin est) Log Kaw used: -15.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.789 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9686 Biowin2 (Non-Linear Model) : 0.9814 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0758 (weeks ) Biowin4 (Primary Survey Model) : 3.7827 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5337 Biowin6 (MITI Non-Linear Model): 0.7480 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3313 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.24E-005 Pa (9.32E-008 mm Hg) Log Koa (Koawin est ): 12.789 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.241 Octanol/air (Koa) model: 1.51 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.897 Mackay model : 0.951 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.9785 E-12 cm3/molecule-sec Half-Life = 0.345 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.143 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 35.88 Log Koc: 1.555 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 = 0.500 (BCF = 3.162) log Kow used: -3.16 (estimated) Volatilization from Water: Henry LC: 2.75E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.503E+014 hours (1.043E+013 days) Half-Life from Model Lake : 2.73E+015 hours (1.138E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 7.85e-010 8.29 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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