Try beta.chemspider
3-[Bis(2-chloroethyl)amino]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
Cc1ccc(cc1N(CCCl)CCCl)C(=O)Nc2nccs2
InChI=1S/C15H17Cl2N3OS/c1-11-2-3-12(14(21)19-15-18-6-9-22-15)10-13(11)20(7-4-16)8-5-17/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,18,19,21)
QGFGZTLOUOJUQB-UHFFFAOYSA-N
CSID:80223, http://www.chemspider.com/Chemical-Structure.80223.html (accessed 13:59, Jun 16, 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) = 4.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.09 (Adapted Stein & Brown method) Melting Pt (deg C): 222.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.17E-011 (Modified Grain method) Subcooled liquid VP: 8E-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): 0.5728 log Kow used: 4.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3554 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.33E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.078E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.66 (KowWin est) Log Kaw used: -12.866 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.526 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4138 Biowin2 (Non-Linear Model) : 0.0087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6772 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9785 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0296 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5809 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): 1.07E-006 Pa (8E-009 mm Hg) Log Koa (Koawin est ): 17.526 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.81 Octanol/air (Koa) model: 8.24E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.9034 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.397 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.152E+004 Log Koc: 4.062 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 = 2.892 (BCF = 779.9) log Kow used: 4.66 (estimated) Volatilization from Water: Henry LC: 3.33E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.328E+011 hours (1.387E+010 days) Half-Life from Model Lake : 3.631E+012 hours (1.513E+011 days) Removal In Wastewater Treatment: Total removal: 64.10 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.52 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 8.45e-007 2.79 1000 Water 3.4 4.32e+003 1000 Soil 89 8.64e+003 1000 Sediment 7.57 3.89e+004 0 Persistence Time: 8.8e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight