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N-[3-(Diethylamino)propyl]-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexanecarboxamide
CCN(CC)CCCN(c1nc(cs1)c2ccccc2)C(=O)C3CCCCC3
InChI=1S/C23H33N3OS/c1-3-25(4-2)16-11-17-26(22(27)20-14-9-6-10-15-20)23-24-21(18-28-23)19-12-7-5-8-13-19/h5,7-8,12-13,18,20H,3-4,6,9-11,14-17H2,1-2H3
ZYJRSRKWJYIUCW-UHFFFAOYSA-N
CSID:2424835, http://www.chemspider.com/Chemical-Structure.2424835.html (accessed 13:35, Apr 28, 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) = 6.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.51 (Adapted Stein & Brown method) Melting Pt (deg C): 226.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.14E-011 (Modified Grain method) Subcooled liquid VP: 4.6E-009 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): 0.007099 log Kow used: 6.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.90003 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.326E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.60 (KowWin est) Log Kaw used: -12.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.703 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6903 Biowin2 (Non-Linear Model) : 0.4018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0291 (months ) Biowin4 (Primary Survey Model) : 3.1935 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0266 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7509 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): 6.13E-007 Pa (4.6E-009 mm Hg) Log Koa (Koawin est ): 18.703 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.89 Octanol/air (Koa) model: 1.24E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.5751 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.064 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.848E+005 Log Koc: 5.836 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 = 4.383 (BCF = 2.415e+004) log Kow used: 6.60 (estimated) Volatilization from Water: Henry LC: 1.93E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.064E+010 hours (2.527E+009 days) Half-Life from Model Lake : 6.615E+011 hours (2.756E+010 days) Removal In Wastewater Treatment: Total removal: 93.56 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.78 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 1.29e-005 2.13 1000 Water 1.51 1.44e+003 1000 Soil 44.4 2.88e+003 1000 Sediment 54 1.3e+004 0 Persistence Time: 5.92e+003 hr
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