Try beta.chemspider
2-{[4-(Benzyloxy)-3-iodo-5-methoxybenzyl]amino}-1-butanol
CCC(CO)NCc1cc(c(c(c1)I)OCc2ccccc2)OC
InChI=1S/C19H24INO3/c1-3-16(12-22)21-11-15-9-17(20)19(18(10-15)23-2)24-13-14-7-5-4-6-8-14/h4-10,16,21-22H,3,11-13H2,1-2H3
WKIMSDPGWMQPSW-UHFFFAOYSA-N
CSID:3934542, http://www.chemspider.com/Chemical-Structure.3934542.html (accessed 18:51, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.07 (Adapted Stein & Brown method) Melting Pt (deg C): 199.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.93E-012 (Modified Grain method) Subcooled liquid VP: 6.12E-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): 6.735 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2792 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.52E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.699E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -12.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.502 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4833 Biowin2 (Non-Linear Model) : 0.0087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2692 (weeks-months) Biowin4 (Primary Survey Model) : 3.4158 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4048 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7647 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): 8.16E-008 Pa (6.12E-010 mm Hg) Log Koa (Koawin est ): 16.502 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 36.8 Octanol/air (Koa) model: 7.8E+003 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 = 146.3057 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.877 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5970 Log Koc: 3.776 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 = 1.722 (BCF = 52.78) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 7.52E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.636E+011 hours (6.815E+009 days) Half-Life from Model Lake : 1.784E+012 hours (7.434E+010 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 0.000104 1.75 1000 Water 11 900 1000 Soil 86.5 1.8e+003 1000 Sediment 2.53 8.1e+003 0 Persistence Time: 1.89e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight