Try beta.chemspider
N-[(5-Chloro-1H-indol-2-yl)methyl]-3-[(4-chlorophenoxy)methyl]benzamide
c1cc(cc(c1)C(=O)NCc2cc3cc(ccc3[nH]2)Cl)COc4ccc(cc4)Cl
InChI=1S/C23H18Cl2N2O2/c24-18-4-7-21(8-5-18)29-14-15-2-1-3-16(10-15)23(28)26-13-20-12-17-11-19(25)6-9-22(17)27-20/h1-12,27H,13-14H2,(H,26,28)
PCEODVKTMGECNO-UHFFFAOYSA-N
CSID:862578, http://www.chemspider.com/Chemical-Structure.862578.html (accessed 13:51, Jun 14, 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) = 6.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.08 (Adapted Stein & Brown method) Melting Pt (deg C): 267.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.36E-014 (Modified Grain method) Subcooled liquid VP: 2.48E-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): 0.01447 log Kow used: 6.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0034981 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.073E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.05 (KowWin est) Log Kaw used: -14.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.211 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5223 Biowin2 (Non-Linear Model) : 0.1070 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7337 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1860 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2318 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5182 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): 3.31E-009 Pa (2.48E-011 mm Hg) Log Koa (Koawin est ): 20.211 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 907 Octanol/air (Koa) model: 3.99E+007 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 = 144.9050 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.886 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 : 1.361E+006 Log Koc: 6.134 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 = 3.960 (BCF = 9110) log Kow used: 6.05 (estimated) Volatilization from Water: Henry LC: 1.69E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.145E+012 hours (2.977E+011 days) Half-Life from Model Lake : 7.794E+013 hours (3.248E+012 days) Removal In Wastewater Treatment: Total removal: 92.36 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.59 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 1.17e-005 1.77 1000 Water 1.14 4.32e+003 1000 Soil 59.9 8.64e+003 1000 Sediment 38.9 3.89e+004 0 Persistence Time: 1.31e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight