Try beta.chemspider
4-Phenyl-1,3-dihydro-2H-imidazole-2-thione
c1ccc(cc1)c2c[nH]c(n2)S
InChI=1S/C9H8N2S/c12-9-10-6-8(11-9)7-4-2-1-3-5-7/h1-6H,(H2,10,11,12)
ISOLPDRTYOTMTO-UHFFFAOYSA-N
CSID:962867, http://www.chemspider.com/Chemical-Structure.962867.html (accessed 14:52, May 11, 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) = 1.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.15 (Adapted Stein & Brown method) Melting Pt (deg C): 131.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.47E-006 (Modified Grain method) Subcooled liquid VP: 6.42E-005 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): 7.3e+004 log Kow used: 1.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 380.03 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.14E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.738E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.06 (KowWin est) Log Kaw used: -5.771 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.831 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0019 Biowin2 (Non-Linear Model) : 0.9933 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7775 (weeks ) Biowin4 (Primary Survey Model) : 3.8038 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3617 Biowin6 (MITI Non-Linear Model): 0.2598 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0643 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): 0.00856 Pa (6.42E-005 mm Hg) Log Koa (Koawin est ): 6.831 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00035 Octanol/air (Koa) model: 1.66E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0125 Mackay model : 0.0273 Octanol/air (Koa) model: 0.000133 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 159.1172 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.807 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.0199 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 246 Log Koc: 2.391 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 = 0.115 (BCF = 1.303) log Kow used: 1.06 (estimated) Volatilization from Water: Henry LC: 4.14E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.878E+004 hours (782.3 days) Half-Life from Model Lake : 2.049E+005 hours (8539 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.16 1.44 1000 Water 41.6 360 1000 Soil 58.1 720 1000 Sediment 0.0844 3.24e+003 0 Persistence Time: 390 hr
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