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N-{2-[Benzyl(2-thienylmethyl)amino]-2-oxoethyl}-3,5-dichloro-N-cyclopropylbenzamide
c1ccc(cc1)CN(Cc2cccs2)C(=O)CN(C3CC3)C(=O)c4cc(cc(c4)Cl)Cl
InChI=1S/C24H22Cl2N2O2S/c25-19-11-18(12-20(26)13-19)24(30)28(21-8-9-21)16-23(29)27(15-22-7-4-10-31-22)14-17-5-2-1-3-6-17/h1-7,10-13,21H,8-9,14-16H2
BLXWCVRQBLUJII-UHFFFAOYSA-N
CSID:4342786, http://www.chemspider.com/Chemical-Structure.4342786.html (accessed 05:49, Jul 24, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.17 (Adapted Stein & Brown method) Melting Pt (deg C): 261.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-013 (Modified Grain method) Subcooled liquid VP: 5.74E-011 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): 0.0963 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.023466 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.73E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.638E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -10.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.547 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7057 Biowin2 (Non-Linear Model) : 0.3628 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6534 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2498 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3504 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1250 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): 7.65E-009 Pa (5.74E-011 mm Hg) Log Koa (Koawin est ): 15.547 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 392 Octanol/air (Koa) model: 865 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 = 69.7604 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.840 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 : 2.447E+005 Log Koc: 5.389 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 = 2.944 (BCF = 878.3) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 3.73E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.415E+009 hours (1.423E+008 days) Half-Life from Model Lake : 3.726E+010 hours (1.552E+009 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 0.00988 3.68 1000 Water 3.88 4.32e+003 1000 Soil 85.9 8.64e+003 1000 Sediment 10.2 3.89e+004 0 Persistence Time: 7.28e+003 hr
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