Try beta.chemspider
1-(4-Allyl-2-methoxyphenoxy)-3-{[2-(2-methoxyphenoxy)ethyl]amino}-2-propanol
O(c1ccc(cc1OC)C\C=C)CC(O)CNCCOc2ccccc2OC
InChI=1S/C22H29NO5/c1-4-7-17-10-11-21(22(14-17)26-3)28-16-18(24)15-23-12-13-27-20-9-6-5-8-19(20)25-2/h4-6,8-11,14,18,23-24H,1,7,12-13,15-16H2,2-3H3
NWFVEPJYORHHOG-UHFFFAOYSA-N
CSID:8105776, http://www.chemspider.com/Chemical-Structure.8105776.html (accessed 01:34, Apr 25, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.42 (Adapted Stein & Brown method) Melting Pt (deg C): 205.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.19E-012 (Modified Grain method) Subcooled liquid VP: 4.21E-010 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): 161.7 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.9353 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.636E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -14.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.028 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4579 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2200 (months ) Biowin4 (Primary Survey Model) : 3.7014 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7029 Biowin6 (MITI Non-Linear Model): 0.4524 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6268 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): 5.61E-008 Pa (4.21E-010 mm Hg) Log Koa (Koawin est ): 17.028 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 53.4 Octanol/air (Koa) model: 2.62E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.2294 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.578 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.909E+004 Log Koc: 4.839 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 = 0.780 (BCF = 6.028) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 1.35E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.537E+012 hours (3.557E+011 days) Half-Life from Model Lake : 9.313E+013 hours (3.88E+012 days) Removal In Wastewater Treatment: Total removal: 4.15 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.04 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 2.05e-006 1.1 1000 Water 12.1 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 0.179 1.3e+004 0 Persistence Time: 2.56e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight