Try beta.chemspider
N-(Naphtho[2,1-d][1,3]thiazol-2-yl)benzenecarbothioamide
c1ccc(cc1)C(=S)Nc2nc3ccc4ccccc4c3s2
InChI=1S/C18H12N2S2/c21-17(13-7-2-1-3-8-13)20-18-19-15-11-10-12-6-4-5-9-14(12)16(15)22-18/h1-11H,(H,19,20,21)
MRCGPPDUROZCFU-UHFFFAOYSA-N
CSID:3367692, http://www.chemspider.com/Chemical-Structure.3367692.html (accessed 01:39, Jul 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.18 (Adapted Stein & Brown method) Melting Pt (deg C): 210.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.64E-010 (Modified Grain method) Subcooled liquid VP: 3.43E-008 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): 0.1562 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25108 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.825E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -10.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.511 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9332 Biowin2 (Non-Linear Model) : 0.9502 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4589 (weeks-months) Biowin4 (Primary Survey Model) : 3.5958 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0241 Biowin6 (MITI Non-Linear Model): 0.0108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5633 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): 4.57E-006 Pa (3.43E-008 mm Hg) Log Koa (Koawin est ): 14.511 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.656 Octanol/air (Koa) model: 79.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.96 Mackay model : 0.981 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 181.5045 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.707 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.866E+005 Log Koc: 5.271 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 = 2.605 (BCF = 402.6) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 1.47E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.13E+008 hours (2.971E+007 days) Half-Life from Model Lake : 7.778E+009 hours (3.241E+008 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 0.00038 1.41 1000 Water 10.5 900 1000 Soil 84.6 1.8e+003 1000 Sediment 4.87 8.1e+003 0 Persistence Time: 1.93e+003 hr
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