Try beta.chemspider
- Charge
2-{[4-(Benzyloxy)phenyl]amino}-N-[2-(isopropylamino)-2-oxoethyl]-N-methyl-2-oxoethanaminium
O=C(NC(C)C)C[NH+](C)CC(=O)Nc2ccc(OCc1ccccc1)cc2
InChI=1S/C21H27N3O3/c1-16(2)22-20(25)13-24(3)14-21(26)23-18-9-11-19(12-10-18)27-15-17-7-5-4-6-8-17/h4-12,16H,13-15H2,1-3H3,(H,22,25)(H,23,26)/p+1
QYLSEEWUBOEIIC-UHFFFAOYSA-O
CSID:7339493, http://www.chemspider.com/Chemical-Structure.7339493.html (accessed 02:08, Jul 30, 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) = 2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.89 (Adapted Stein & Brown method) Melting Pt (deg C): 251.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.59E-013 (Modified Grain method) Subcooled liquid VP: 1.94E-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): 53.88 log Kow used: 2.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1440.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.42E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.946E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -12.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.924 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0467 Biowin2 (Non-Linear Model) : 0.9931 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9834 (months ) Biowin4 (Primary Survey Model) : 3.5196 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0443 Biowin6 (MITI Non-Linear Model): 0.0161 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1971 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): 2.59E-008 Pa (1.94E-010 mm Hg) Log Koa (Koawin est ): 14.924 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 116 Octanol/air (Koa) model: 206 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.8743 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.108 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 8978 Log Koc: 3.953 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 = 1.051 (BCF = 11.26) log Kow used: 2.27 (estimated) Volatilization from Water: Henry LC: 5.42E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.076E+011 hours (8.652E+009 days) Half-Life from Model Lake : 2.265E+012 hours (9.438E+010 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.49 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 0.000266 2.22 1000 Water 18 1.44e+003 1000 Soil 81.9 2.88e+003 1000 Sediment 0.103 1.3e+004 0 Persistence Time: 2.15e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight