Try beta.chemspider
N-(4H-Chromeno[4,3-d][1,3]thiazol-2-yl)-2-thiophenecarboxamide
c1ccc2c(c1)-c3c(sc(n3)NC(=O)c4cccs4)CO2
InChI=1S/C15H10N2O2S2/c18-14(11-6-3-7-20-11)17-15-16-13-9-4-1-2-5-10(9)19-8-12(13)21-15/h1-7H,8H2,(H,16,17,18)
FZWOPKJUQFETNY-UHFFFAOYSA-N
CSID:4342601, http://www.chemspider.com/Chemical-Structure.4342601.html (accessed 18:41, Aug 7, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.21 (Adapted Stein & Brown method) Melting Pt (deg C): 223.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.94E-011 (Modified Grain method) Subcooled liquid VP: 6.66E-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): 0.2683 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0284 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.86E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.616E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -13.493 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.553 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9399 Biowin2 (Non-Linear Model) : 0.9702 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3921 (weeks-months) Biowin4 (Primary Survey Model) : 3.6767 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1006 Biowin6 (MITI Non-Linear Model): 0.0260 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2291 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): 8.88E-007 Pa (6.66E-009 mm Hg) Log Koa (Koawin est ): 17.553 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.38 Octanol/air (Koa) model: 8.77E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.1473 E-12 cm3/molecule-sec Half-Life = 0.343 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.121 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3056 Log Koc: 3.485 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 = 2.425 (BCF = 266.2) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 7.86E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.321E+012 hours (5.503E+010 days) Half-Life from Model Lake : 1.441E+013 hours (6.003E+011 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 1.12e-006 8.24 1000 Water 10.9 900 1000 Soil 86.2 1.8e+003 1000 Sediment 2.95 8.1e+003 0 Persistence Time: 1.9e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight