4-[1-Hydroxy-2-(isopropylamino)butyl]-1,2-benzenediol
CCC(C(c1ccc(c(c1)O)O)O)NC(C)C
InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3
HUYWAWARQUIQLE-UHFFFAOYSA-N
CSID:3630, http://www.chemspider.com/Chemical-Structure.3630.html (accessed 04:37, Dec 7, 2023)
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) = 1.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.81 (Adapted Stein & Brown method) Melting Pt (deg C): 141.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.43E-008 (Modified Grain method) Subcooled liquid VP: 8.23E-007 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): 1.154e+005 log Kow used: 1.12 (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 : 2.19E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.482E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.12 (KowWin est) Log Kaw used: -16.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.168 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1778 Biowin2 (Non-Linear Model) : 0.9748 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9675 (weeks ) Biowin4 (Primary Survey Model) : 3.7546 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2873 Biowin6 (MITI Non-Linear Model): 0.1448 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5100 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): 0.00011 Pa (8.23E-007 mm Hg) Log Koa (Koawin est ): 17.168 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0273 Octanol/air (Koa) model: 3.61E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.497 Mackay model : 0.686 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 173.1928 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.741 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.592 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1213 Log Koc: 3.084 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 = -0.486 (BCF = 0.3268) log Kow used: 1.12 (estimated) Volatilization from Water: Henry LC: 2.19E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.136E+014 hours (1.723E+013 days) Half-Life from Model Lake : 4.512E+015 hours (1.88E+014 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 1.04e-010 1.48 1000 Water 33.5 360 1000 Soil 66.4 720 1000 Sediment 0.069 3.24e+003 0 Persistence Time: 617 hr
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