Try beta.chemspider
1-Phenyl-3-(1,2,3-thiadiazol-5-yl)urea
c1ccc(cc1)NC(=O)Nc2cnns2
InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)
HFCYZXMHUIHAQI-UHFFFAOYSA-N
CSID:36635, http://www.chemspider.com/Chemical-Structure.36635.html (accessed 02:54, May 6, 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) = 2.10 Log Kow (Exper. database match) = 1.77 Exper. Ref: Daylight (1999) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.44 (Adapted Stein & Brown method) Melting Pt (deg C): 175.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.77E-008 (Modified Grain method) Subcooled liquid VP: 2.49E-006 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): 1057 log Kow used: 1.77 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 267.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.59E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.856E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (exp database) Log Kaw used: -10.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.603 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7708 Biowin2 (Non-Linear Model) : 0.8429 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7345 (weeks-months) Biowin4 (Primary Survey Model) : 3.5349 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1062 Biowin6 (MITI Non-Linear Model): 0.0426 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4817 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): 0.000332 Pa (2.49E-006 mm Hg) Log Koa (Koawin est ): 12.603 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00904 Octanol/air (Koa) model: 0.984 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.246 Mackay model : 0.42 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.9723 E-12 cm3/molecule-sec Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.214 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.333 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 73.09 Log Koc: 1.864 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 = 0.663 (BCF = 4.602) log Kow used: 1.77 (expkow database) Volatilization from Water: Henry LC: 3.59E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.42E+009 hours (1.008E+008 days) Half-Life from Model Lake : 2.64E+010 hours (1.1E+009 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 5.35e-006 4.43 1000 Water 27.5 900 1000 Soil 72.4 1.8e+003 1000 Sediment 0.084 8.1e+003 0 Persistence Time: 1.31e+003 hr
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