Try beta.chemspider
4-[2-(Ethylamino)propyl]-1,2-benzenediol
CCNC(C)Cc1ccc(c(c1)O)O
InChI=1S/C11H17NO2/c1-3-12-8(2)6-9-4-5-10(13)11(14)7-9/h4-5,7-8,12-14H,3,6H2,1-2H3
CKUGRMSDBDIJRN-UHFFFAOYSA-N
CSID:115342, http://www.chemspider.com/Chemical-Structure.115342.html (accessed 14:10, Apr 23, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 327.96 (Adapted Stein & Brown method) Melting Pt (deg C): 115.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.58E-006 (Modified Grain method) Subcooled liquid VP: 4.36E-005 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): 5.713e+004 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6712e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.40E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.509E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -11.857 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.607 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0947 Biowin2 (Non-Linear Model) : 0.9768 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8300 (weeks ) Biowin4 (Primary Survey Model) : 3.6201 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2615 Biowin6 (MITI Non-Linear Model): 0.1401 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4677 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): 0.00581 Pa (4.36E-005 mm Hg) Log Koa (Koawin est ): 13.607 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000516 Octanol/air (Koa) model: 9.93 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0183 Mackay model : 0.0396 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.6524 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.841 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.029 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7952 Log Koc: 3.900 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 = 0.649 (BCF = 4.457) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 3.4E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.406E+010 hours (1.003E+009 days) Half-Life from Model Lake : 2.625E+011 hours (1.094E+010 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 6.95e-007 1.68 1000 Water 25.8 360 1000 Soil 74.1 720 1000 Sediment 0.0722 3.24e+003 0 Persistence Time: 681 hr
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