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4-(1-Aminopropyl)phenol
CCC(c1ccc(cc1)O)N
InChI=1S/C9H13NO/c1-2-9(10)7-3-5-8(11)6-4-7/h3-6,9,11H,2,10H2,1H3
WTQZYHPAVNTISM-UHFFFAOYSA-N
CSID:2287245, http://www.chemspider.com/Chemical-Structure.2287245.html (accessed 00:21, May 29, 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) = 1.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 265.68 (Adapted Stein & Brown method) Melting Pt (deg C): 62.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00208 (Modified Grain method) Subcooled liquid VP: 0.00462 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): 1.526e+005 log Kow used: 1.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7459e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.712E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.50 (KowWin est) Log Kaw used: -8.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.839 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9452 Biowin2 (Non-Linear Model) : 0.9468 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9458 (weeks ) Biowin4 (Primary Survey Model) : 3.7125 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4327 Biowin6 (MITI Non-Linear Model): 0.3908 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6919 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): 0.616 Pa (0.00462 mm Hg) Log Koa (Koawin est ): 9.839 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.87E-006 Octanol/air (Koa) model: 0.00169 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000176 Mackay model : 0.000389 Octanol/air (Koa) model: 0.119 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.7529 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.514 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000283 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1921 Log Koc: 3.284 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 = 0.453 (BCF = 2.84) log Kow used: 1.50 (estimated) Volatilization from Water: Henry LC: 1.12E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.428E+006 hours (2.678E+005 days) Half-Life from Model Lake : 7.013E+007 hours (2.922E+006 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 0.00233 3.03 1000 Water 29.2 360 1000 Soil 70.8 720 1000 Sediment 0.0693 3.24e+003 0 Persistence Time: 649 hr
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