Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(2R)-1-[(1,3-Benzodioxol-5-ylmethyl)amino]-N-(3,4-dimethoxybenzyl)-1-oxo-2-propanaminium
C[C@H](C(=O)NCc1ccc2c(c1)OCO2)[NH2+]Cc3ccc(c(c3)OC)OC
InChI=1S/C20H24N2O5/c1-13(21-10-14-4-6-16(24-2)18(8-14)25-3)20(23)22-11-15-5-7-17-19(9-15)27-12-26-17/h4-9,13,21H,10-12H2,1-3H3,(H,22,23)/p+1/t13-/m1/s1
NJQSDFAVLLPDMK-CYBMUJFWSA-O
CSID:1856803, http://www.chemspider.com/Chemical-Structure.1856803.html (accessed 09:31, May 2, 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) = 0.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.90 (Adapted Stein & Brown method) Melting Pt (deg C): 226.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.53E-011 (Modified Grain method) Subcooled liquid VP: 5.06E-009 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): 844.4 log Kow used: 0.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21694 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.25E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.049E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.85 (KowWin est) Log Kaw used: -13.593 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.443 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5033 Biowin2 (Non-Linear Model) : 0.3014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2128 (months ) Biowin4 (Primary Survey Model) : 3.6939 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1647 Biowin6 (MITI Non-Linear Model): 0.0141 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7258 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): 6.75E-007 Pa (5.06E-009 mm Hg) Log Koa (Koawin est ): 14.443 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.45 Octanol/air (Koa) model: 68.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 416.7333 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.480 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 236.4 Log Koc: 2.374 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 = 0.500 (BCF = 3.162) log Kow used: 0.85 (estimated) Volatilization from Water: Henry LC: 6.25E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.808E+012 hours (7.532E+010 days) Half-Life from Model Lake : 1.972E+013 hours (8.217E+011 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.78e-006 0.507 1000 Water 44.9 1.44e+003 1000 Soil 55 2.88e+003 1000 Sediment 0.0934 1.3e+004 0 Persistence Time: 1.25e+003 hr
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