Try beta.chemspider
3-[3-(Dimethylamino)propyl]-4-hydroxy-N-[4-(4-pyridinyl)phenyl]benzamide
CN(C)CCCc1cc(ccc1O)C(=O)Nc2ccc(cc2)c3ccncc3
InChI=1S/C23H25N3O2/c1-26(2)15-3-4-19-16-20(7-10-22(19)27)23(28)25-21-8-5-17(6-9-21)18-11-13-24-14-12-18/h5-14,16,27H,3-4,15H2,1-2H3,(H,25,28)
ZAGAUUVCYGSPBP-UHFFFAOYSA-N
CSID:113523, http://www.chemspider.com/Chemical-Structure.113523.html (accessed 02:17, May 6, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.29 (Adapted Stein & Brown method) Melting Pt (deg C): 252.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.66E-014 (Modified Grain method) Subcooled liquid VP: 1.41E-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): 15.92 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3618 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 : 1.23E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.446E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -18.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.829 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5896 Biowin2 (Non-Linear Model) : 0.1185 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8278 (months ) Biowin4 (Primary Survey Model) : 3.1759 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1980 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3635 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): 1.88E-009 Pa (1.41E-011 mm Hg) Log Koa (Koawin est ): 21.829 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E+003 Octanol/air (Koa) model: 1.66E+009 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 = 128.4421 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.999 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 : 2.919E+005 Log Koc: 5.465 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 = 2.019 (BCF = 104.4) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 1.23E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.224E+016 hours (3.843E+015 days) Half-Life from Model Lake : 1.006E+018 hours (4.193E+016 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 6.37e-009 2 1000 Water 9.15 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.849 1.3e+004 0 Persistence Time: 2.84e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight