4-[2-(Propylamino)propyl]-1,2-benzenediol
CCCNC(C)Cc1ccc(c(c1)O)O
InChI=1S/C12H19NO2/c1-3-6-13-9(2)7-10-4-5-11(14)12(15)8-10/h4-5,8-9,13-15H,3,6-7H2,1-2H3
GBUQHQGQYVKEHW-UHFFFAOYSA-N
CSID:118003, http://www.chemspider.com/Chemical-Structure.118003.html (accessed 05:47, Mar 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 340.36 (Adapted Stein & Brown method) Melting Pt (deg C): 123.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-006 (Modified Grain method) Subcooled liquid VP: 2E-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): 1.843e+004 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 83140 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 : 4.52E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.123E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -11.733 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.973 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0880 Biowin2 (Non-Linear Model) : 0.9718 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7990 (weeks ) Biowin4 (Primary Survey Model) : 3.5999 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2692 Biowin6 (MITI Non-Linear Model): 0.1431 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4937 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): 0.00267 Pa (2E-005 mm Hg) Log Koa (Koawin est ): 13.973 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00113 Octanol/air (Koa) model: 23.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.039 Mackay model : 0.0826 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.7991 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.824 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0608 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.467E+004 Log Koc: 4.166 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 = 1.027 (BCF = 10.65) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 4.52E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.874E+010 hours (7.808E+008 days) Half-Life from Model Lake : 2.044E+011 hours (8.518E+009 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 8.79e-007 1.65 1000 Water 20.5 360 1000 Soil 79.4 720 1000 Sediment 0.0969 3.24e+003 0 Persistence Time: 733 hr
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