1-(2-Cyclopropylphenoxy)-3-(isopropylamino)-2-propanol
CC(C)NCC(COc1ccccc1C2CC2)O
InChI=1S/C15H23NO2/c1-11(2)16-9-13(17)10-18-15-6-4-3-5-14(15)12-7-8-12/h3-6,11-13,16-17H,7-10H2,1-2H3
RTAGQMIEWAAKMO-UHFFFAOYSA-N
CSID:64757, http://www.chemspider.com/Chemical-Structure.64757.html (accessed 07:55, Sep 30, 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) = 2.77 Log Kow (Exper. database match) = 3.07 Exper. Ref: Recanatini,M (1992) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.36 (Adapted Stein & Brown method) Melting Pt (deg C): 110.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.4E-007 (Modified Grain method) Subcooled liquid VP: 4.47E-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): 580.4 log Kow used: 3.07 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3759.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.01E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.618E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (exp database) Log Kaw used: -9.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.613 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1280 Biowin2 (Non-Linear Model) : 0.9892 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6996 (weeks-months) Biowin4 (Primary Survey Model) : 3.6693 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4208 Biowin6 (MITI Non-Linear Model): 0.3282 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1822 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): 0.000596 Pa (4.47E-006 mm Hg) Log Koa (Koawin est ): 12.613 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00503 Octanol/air (Koa) model: 1.01 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.154 Mackay model : 0.287 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.4736 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.947 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.22 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 660.4 Log Koc: 2.820 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 = 1.014 (BCF = 10.33) log Kow used: 3.07 (expkow database) Volatilization from Water: Henry LC: 7.01E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.319E+008 hours (5.495E+006 days) Half-Life from Model Lake : 1.439E+009 hours (5.995E+007 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 6.4e-005 1.89 1000 Water 12.6 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.336 8.1e+003 0 Persistence Time: 1.79e+003 hr
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