{1-[3-(2,3-Dihydro-1,4-benzodioxin-6-yl)propyl]-4-piperidinyl}methyl 4-amino-5-chloro-2-methoxybenzoate
COc1cc(c(cc1C(=O)OCC2CCN(CC2)CCCc3ccc4c(c3)OCCO4)Cl)N
InChI=1S/C25H31ClN2O5/c1-30-23-15-21(27)20(26)14-19(23)25(29)33-16-18-6-9-28(10-7-18)8-2-3-17-4-5-22-24(13-17)32-12-11-31-22/h4-5,13-15,18H,2-3,6-12,16,27H2,1H3
AJVNZBQUOHOEQO-UHFFFAOYSA-N
CSID:4470906, http://www.chemspider.com/Chemical-Structure.4470906.html (accessed 12:51, Sep 21, 2023)
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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.17 (Adapted Stein & Brown method) Melting Pt (deg C): 245.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-012 (Modified Grain method) Subcooled liquid VP: 4.14E-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): 1.95 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.598 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.352E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -12.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.349 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4886 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6179 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8873 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0315 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1512 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): 5.52E-008 Pa (4.14E-010 mm Hg) Log Koa (Koawin est ): 17.349 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 54.3 Octanol/air (Koa) model: 5.48E+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 = 507.3733 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.178 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1991 Log Koc: 3.299 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.825E-003 L/mol-sec Kb Half-Life at pH 8: 2.807 years Kb Half-Life at pH 7: 28.067 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.666 (BCF = 463.1) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 2.57E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.965E+011 hours (2.069E+010 days) Half-Life from Model Lake : 5.416E+012 hours (2.257E+011 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 1.46e-005 0.43 1000 Water 3.71 4.32e+003 1000 Soil 92.2 8.64e+003 1000 Sediment 4.11 3.89e+004 0 Persistence Time: 8.42e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight