Try beta.chemspider
N-Benzyl-2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
ClCC(=O)N(c1nc2c(s1)CCCC2)Cc3ccccc3
InChI=1S/C16H17ClN2OS/c17-10-15(20)19(11-12-6-2-1-3-7-12)16-18-13-8-4-5-9-14(13)21-16/h1-3,6-7H,4-5,8-11H2
NBRWJLNIGJVUAB-UHFFFAOYSA-N
CSID:7785544, http://www.chemspider.com/Chemical-Structure.7785544.html (accessed 00:07, Jul 2, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.49 (Adapted Stein & Brown method) Melting Pt (deg C): 185.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-008 (Modified Grain method) Subcooled liquid VP: 7.99E-007 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): 3.058 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.54 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.88E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.340E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -7.551 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.621 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8758 Biowin2 (Non-Linear Model) : 0.8393 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2077 (months ) Biowin4 (Primary Survey Model) : 3.4246 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0793 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4686 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): 0.000107 Pa (7.99E-007 mm Hg) Log Koa (Koawin est ): 11.621 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0282 Octanol/air (Koa) model: 0.103 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.504 Mackay model : 0.693 Octanol/air (Koa) model: 0.891 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.0644 E-12 cm3/molecule-sec Half-Life = 0.761 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.126 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.598 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.962E+004 Log Koc: 4.293 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 = 2.433 (BCF = 271.2) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 6.88E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.527E+006 hours (6.361E+004 days) Half-Life from Model Lake : 1.666E+007 hours (6.94E+005 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 0.00737 18.3 1000 Water 8.49 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 3.02 1.3e+004 0 Persistence Time: 2.9e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight