Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(1R,2R)-1-(3,4-Dihydroxyphenyl)-1-hydroxy-2-propanaminium
Oc1ccc(cc1O)[C@@H](O)[C@H]([NH3+])C
InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/p+1/t5-,9+/m1/s1
GEFQWZLICWMTKF-ANLVUFKYSA-O
CSID:5294722, http://www.chemspider.com/Chemical-Structure.5294722.html (accessed 18:50, Jun 27, 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) = -3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.66 (Adapted Stein & Brown method) Melting Pt (deg C): 203.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.37E-012 (Modified Grain method) Subcooled liquid VP: 7.24E-010 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: -3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.96E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.271E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.71 (KowWin est) Log Kaw used: -23.791 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.081 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0502 Biowin2 (Non-Linear Model) : 0.9654 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0648 (weeks ) Biowin4 (Primary Survey Model) : 3.7908 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4091 Biowin6 (MITI Non-Linear Model): 0.4965 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1940 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): 9.65E-008 Pa (7.24E-010 mm Hg) Log Koa (Koawin est ): 20.081 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 31.1 Octanol/air (Koa) model: 2.96E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.5634 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.500 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 151.6 Log Koc: 2.181 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: -3.71 (estimated) Volatilization from Water: Henry LC: 3.96E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.007E+022 hours (8.361E+020 days) Half-Life from Model Lake : 2.189E+023 hours (9.121E+021 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 1.54e-015 3 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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