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N-[3-Chloro-2-(1-pyrrolidinyl)phenyl]-2-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
c1cc(c(c(c1)Cl)N2CCCC2)NC(=O)CSc3nnc(o3)c4ccco4
InChI=1S/C18H17ClN4O3S/c19-12-5-3-6-13(16(12)23-8-1-2-9-23)20-15(24)11-27-18-22-21-17(26-18)14-7-4-10-25-14/h3-7,10H,1-2,8-9,11H2,(H,20,24)
UTZIWAMOHCGRSS-UHFFFAOYSA-N
CSID:3432554, http://www.chemspider.com/Chemical-Structure.3432554.html (accessed 23:55, Apr 26, 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) = 3.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.64 (Adapted Stein & Brown method) Melting Pt (deg C): 261.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-013 (Modified Grain method) Subcooled liquid VP: 5.58E-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): 6.67 log Kow used: 3.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.408 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.91E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.150E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (KowWin est) Log Kaw used: -15.697 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.777 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3773 Biowin2 (Non-Linear Model) : 0.0136 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7888 (months ) Biowin4 (Primary Survey Model) : 3.0157 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2668 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2356 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): 7.44E-009 Pa (5.58E-011 mm Hg) Log Koa (Koawin est ): 18.777 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 403 Octanol/air (Koa) model: 1.47E+006 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 = 117.6905 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.091 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 : 6.955E+004 Log Koc: 4.842 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 = 1.673 (BCF = 47.08) log Kow used: 3.08 (estimated) Volatilization from Water: Henry LC: 4.91E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.399E+014 hours (9.997E+012 days) Half-Life from Model Lake : 2.617E+015 hours (1.091E+014 days) Removal In Wastewater Treatment: Total removal: 6.43 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.30 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 7.07e-007 2.18 1000 Water 10.4 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.314 1.3e+004 0 Persistence Time: 2.71e+003 hr
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