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N-(Cyclopropylmethyl)-N-(2-{(4-fluorobenzyl)[(5-methyl-2-thienyl)methyl]amino}-2-oxoethyl)cyclopropanecarboxamide
Cc1ccc(s1)CN(Cc2ccc(cc2)F)C(=O)CN(CC3CC3)C(=O)C4CC4
InChI=1S/C23H27FN2O2S/c1-16-2-11-21(29-16)14-25(12-18-5-9-20(24)10-6-18)22(27)15-26(13-17-3-4-17)23(28)19-7-8-19/h2,5-6,9-11,17,19H,3-4,7-8,12-15H2,1H3
CZODMTNXXHIUNL-UHFFFAOYSA-N
CSID:4387758, http://www.chemspider.com/Chemical-Structure.4387758.html (accessed 03:15, Apr 29, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.94 (Adapted Stein & Brown method) Melting Pt (deg C): 231.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-011 (Modified Grain method) Subcooled liquid VP: 2.64E-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): 0.1432 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4257 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.56E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.094E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -9.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.689 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2152 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6929 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6054 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0685 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6079 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): 3.52E-007 Pa (2.64E-009 mm Hg) Log Koa (Koawin est ): 14.689 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.52 Octanol/air (Koa) model: 120 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.0151 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.624 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.601E+005 Log Koc: 5.935 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 = 3.123 (BCF = 1327) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 4.56E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.614E+008 hours (1.089E+007 days) Half-Life from Model Lake : 2.852E+009 hours (1.188E+008 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 0.00296 3.25 1000 Water 3.14 4.32e+003 1000 Soil 82.9 8.64e+003 1000 Sediment 14 3.89e+004 0 Persistence Time: 8.71e+003 hr
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