Try beta.chemspider
N-{[3-(5-Chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl}butanamide
CCCC(=O)NC(=S)Nc1cccc(c1C)c2nc3cc(ccc3o2)Cl
InChI=1S/C19H18ClN3O2S/c1-3-5-17(24)23-19(26)22-14-7-4-6-13(11(14)2)18-21-15-10-12(20)8-9-16(15)25-18/h4,6-10H,3,5H2,1-2H3,(H2,22,23,24,26)
HTLOMTVGBRZQKS-UHFFFAOYSA-N
CSID:899069, http://www.chemspider.com/Chemical-Structure.899069.html (accessed 02:09, May 23, 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) = 5.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.43 (Adapted Stein & Brown method) Melting Pt (deg C): 252.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.47E-013 (Modified Grain method) Subcooled liquid VP: 1.66E-010 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): 0.1237 log Kow used: 5.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0045866 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.98E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.257E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (KowWin est) Log Kaw used: -12.789 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.019 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8554 Biowin2 (Non-Linear Model) : 0.8092 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9521 (months ) Biowin4 (Primary Survey Model) : 3.4651 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0076 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6739 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): 2.21E-008 Pa (1.66E-010 mm Hg) Log Koa (Koawin est ): 18.019 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 136 Octanol/air (Koa) model: 2.56E+005 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 = 105.6962 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.214 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 : 3.693E+004 Log Koc: 4.567 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 = 3.329 (BCF = 2133) log Kow used: 5.23 (estimated) Volatilization from Water: Henry LC: 3.98E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.897E+011 hours (1.207E+010 days) Half-Life from Model Lake : 3.161E+012 hours (1.317E+011 days) Removal In Wastewater Treatment: Total removal: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 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 0.00013 2.43 1000 Water 5.21 1.44e+003 1000 Soil 68.8 2.88e+003 1000 Sediment 26 1.3e+004 0 Persistence Time: 3.81e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight