Try beta.chemspider
4-(2-Amino-1-hydroxybutyl)-1,2-benzenediol
CCC(C(c1ccc(c(c1)O)O)O)N
InChI=1S/C10H15NO3/c1-2-7(11)10(14)6-3-4-8(12)9(13)5-6/h3-5,7,10,12-14H,2,11H2,1H3
LENNRXOJHWNHSD-UHFFFAOYSA-N
CSID:17508, http://www.chemspider.com/Chemical-Structure.17508.html (accessed 18:41, Apr 26, 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) = -0.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.06 (Adapted Stein & Brown method) Melting Pt (deg C): 135.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-007 (Modified Grain method) Subcooled liquid VP: 2.87E-006 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: -0.25 (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: Aliphatic Amines Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.67E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.761E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.25 (KowWin est) Log Kaw used: -16.635 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.385 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1978 Biowin2 (Non-Linear Model) : 0.9860 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0605 (weeks ) Biowin4 (Primary Survey Model) : 3.8153 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4623 Biowin6 (MITI Non-Linear Model): 0.3776 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8349 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): 0.000383 Pa (2.87E-006 mm Hg) Log Koa (Koawin est ): 16.385 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00784 Octanol/air (Koa) model: 5.96E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.221 Mackay model : 0.385 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.8163 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.138 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.303 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 293 Log Koc: 2.467 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: -0.25 (estimated) Volatilization from Water: Henry LC: 5.67E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.45E+015 hours (6.043E+013 days) Half-Life from Model Lake : 1.582E+016 hours (6.592E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.77e-011 2.28 1000 Water 38.7 360 1000 Soil 61.2 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 581 hr
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