Try beta.chemspider
2-{4-[4-Cyano-1-(2-furyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-1-piperazinyl}-N-(2,4-dimethoxyphenyl)acetamide
COc1ccc(c(c1)OC)NC(=O)CN2CCN(CC2)c3c(c4c(c(n3)c5ccco5)CCC4)C#N
InChI=1S/C27H29N5O4/c1-34-18-8-9-22(24(15-18)35-2)29-25(33)17-31-10-12-32(13-11-31)27-21(16-28)19-5-3-6-20(19)26(30-27)23-7-4-14-36-23/h4,7-9,14-15H,3,5-6,10-13,17H2,1-2H3,(H,29,33)
FVWQXYSBMYSDMU-UHFFFAOYSA-N
CSID:17489833, http://www.chemspider.com/Chemical-Structure.17489833.html (accessed 06:56, Jun 5, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 689.92 (Adapted Stein & Brown method) Melting Pt (deg C): 301.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-016 (Modified Grain method) Subcooled liquid VP: 3.11E-013 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): 0.3722 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.437 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.395E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -20.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.018 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8406 Biowin2 (Non-Linear Model) : 0.9520 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9954 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7070 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2660 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4338 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): 4.15E-011 Pa (3.11E-013 mm Hg) Log Koa (Koawin est ): 24.018 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.23E+004 Octanol/air (Koa) model: 2.56E+011 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 = 319.2848 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.120 Min 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 : 5.842E+005 Log Koc: 5.767 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 = 2.094 (BCF = 124.2) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 1E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.293E+019 hours (5.387E+017 days) Half-Life from Model Lake : 1.41E+020 hours (5.876E+018 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 1.15e-009 0.804 1000 Water 4.54 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.71 3.89e+004 0 Persistence Time: 7.75e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight