Try beta.chemspider
2-[{2-[(3-Cyanophenyl)amino]-2-oxoethyl}(propyl)amino]-N-(2,5-dichlorophenyl)acetamide
Clc2ccc(Cl)cc2NC(=O)CN(CC(=O)Nc1cc(C#N)ccc1)CCC
InChI=1S/C20H20Cl2N4O2/c1-2-8-26(12-19(27)24-16-5-3-4-14(9-16)11-23)13-20(28)25-18-10-15(21)6-7-17(18)22/h3-7,9-10H,2,8,12-13H2,1H3,(H,24,27)(H,25,28)
VVGVHFSSLRZZLT-UHFFFAOYSA-N
CSID:6409912, http://www.chemspider.com/Chemical-Structure.6409912.html (accessed 05:08, Jun 13, 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) = 3.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.81 (Adapted Stein & Brown method) Melting Pt (deg C): 277.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-014 (Modified Grain method) Subcooled liquid VP: 6.65E-012 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): 2.436 log Kow used: 3.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9209 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.446E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.18 (KowWin est) Log Kaw used: -13.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.389 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7051 Biowin2 (Non-Linear Model) : 0.6958 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4137 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9697 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0273 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8227 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): 8.87E-010 Pa (6.65E-012 mm Hg) Log Koa (Koawin est ): 16.389 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.38E+003 Octanol/air (Koa) model: 6.01E+003 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 = 95.2050 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.348 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 : 1.807E+004 Log Koc: 4.257 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 = 1.747 (BCF = 55.87) log Kow used: 3.18 (estimated) Volatilization from Water: Henry LC: 1.51E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.94E+011 hours (3.308E+010 days) Half-Life from Model Lake : 8.661E+012 hours (3.609E+011 days) Removal In Wastewater Treatment: Total removal: 7.55 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.41 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 0.000755 2.7 1000 Water 5.93 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 0.267 3.89e+004 0 Persistence Time: 6.84e+003 hr
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