4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide
c1ccc(cc1)NC(=O)c2cc(c(c(c2)CN3CCCC3)O)CN4CCCC4
InChI=1S/C23H29N3O2/c27-22-19(16-25-10-4-5-11-25)14-18(15-20(22)17-26-12-6-7-13-26)23(28)24-21-8-2-1-3-9-21/h1-3,8-9,14-15,27H,4-7,10-13,16-17H2,(H,24,28)
WFYDBDOXSCEPSH-UHFFFAOYSA-N
CSID:128962, http://www.chemspider.com/Chemical-Structure.128962.html (accessed 21:06, Nov 30, 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) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.41 (Adapted Stein & Brown method) Melting Pt (deg C): 245.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-013 (Modified Grain method) Subcooled liquid VP: 3.71E-011 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): 17.08 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1329.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.356E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: -18.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.497 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6104 Biowin2 (Non-Linear Model) : 0.1936 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8751 (months ) Biowin4 (Primary Survey Model) : 2.9742 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2918 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2254 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): 4.95E-009 Pa (3.71E-011 mm Hg) Log Koa (Koawin est ): 21.497 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 606 Octanol/air (Koa) model: 7.71E+008 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 = 196.3909 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.654 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.509E+005 Log Koc: 5.179 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 = 1.969 (BCF = 93.09) log Kow used: 3.47 (estimated) Volatilization from Water: Henry LC: 2.3E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.959E+016 hours (2.066E+015 days) Half-Life from Model Lake : 5.41E+017 hours (2.254E+016 days) Removal In Wastewater Treatment: Total removal: 12.37 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.19 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 4.38e-009 1.31 1000 Water 9.26 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.739 1.3e+004 0 Persistence Time: 2.82e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight