Try beta.chemspider
1-(Isopropylamino)-3-phenoxy-2-propanol
CC(C)NCC(COc1ccccc1)O
InChI=1S/C12H19NO2/c1-10(2)13-8-11(14)9-15-12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3
ONXLHKFGTDDVLQ-UHFFFAOYSA-N
CSID:2377400, http://www.chemspider.com/Chemical-Structure.2377400.html (accessed 18:05, May 21, 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) = 1.42 Log Kow (Exper. database match) = 1.72 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 312.63 (Adapted Stein & Brown method) Melting Pt (deg C): 76.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-005 (Modified Grain method) Subcooled liquid VP: 5.98E-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): 1.356e+004 log Kow used: 1.72 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 78222 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.18E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.960E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.72 (exp database) Log Kaw used: -9.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.196 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2205 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8850 (weeks ) Biowin4 (Primary Survey Model) : 3.8005 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5186 Biowin6 (MITI Non-Linear Model): 0.4564 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6263 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00797 Pa (5.98E-005 mm Hg) Log Koa (Koawin est ): 11.196 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000376 Octanol/air (Koa) model: 0.0385 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0134 Mackay model : 0.0292 Octanol/air (Koa) model: 0.755 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.9850 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.980 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0213 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 107.5 Log Koc: 2.031 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 = -0.026 (BCF = 0.9428) log Kow used: 1.72 (expkow database) Volatilization from Water: Henry LC: 8.18E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.035E+008 hours (4.314E+006 days) Half-Life from Model Lake : 1.13E+009 hours (4.707E+007 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 0.000167 1.96 1000 Water 26.2 360 1000 Soil 73.7 720 1000 Sediment 0.0717 3.24e+003 0 Persistence Time: 677 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight