Try beta.chemspider
N-[(3-Cyano-1-methyl-1H-indol-2-yl)methyl]-2-[4-(2-hydroxyethyl)-1-piperazinyl]-N-phenylacetamide
Cn1c2ccccc2c(c1CN(c3ccccc3)C(=O)CN4CCN(CC4)CCO)C#N
InChI=1S/C25H29N5O2/c1-27-23-10-6-5-9-21(23)22(17-26)24(27)18-30(20-7-3-2-4-8-20)25(32)19-29-13-11-28(12-14-29)15-16-31/h2-10,31H,11-16,18-19H2,1H3
XEIRRACCZRVACT-UHFFFAOYSA-N
CSID:957156, http://www.chemspider.com/Chemical-Structure.957156.html (accessed 14:25, Jun 16, 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) = 1.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.90 (Adapted Stein & Brown method) Melting Pt (deg C): 273.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.07E-017 (Modified Grain method) Subcooled liquid VP: 1.66E-014 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): 145.8 log Kow used: 1.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15885 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.82E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.196E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.01 (KowWin est) Log Kaw used: -20.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.715 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9355 Biowin2 (Non-Linear Model) : 0.9363 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7813 (months ) Biowin4 (Primary Survey Model) : 2.9237 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1361 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8784 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): 2.21E-012 Pa (1.66E-014 mm Hg) Log Koa (Koawin est ): 21.715 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+006 Octanol/air (Koa) model: 1.27E+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 = 253.2138 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.507 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 : 1.692E+004 Log Koc: 4.228 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 = -0.574 (BCF = 0.2667) log Kow used: 1.01 (estimated) Volatilization from Water: Henry LC: 4.82E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.523E+019 hours (1.051E+018 days) Half-Life from Model Lake : 2.753E+020 hours (1.147E+019 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 5.24e-008 1.01 1000 Water 43.1 1.44e+003 1000 Soil 56.8 2.88e+003 1000 Sediment 0.0924 1.3e+004 0 Persistence Time: 1.29e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight