Try beta.chemspider
1-(2,6-Diethylphenyl)-1,3-dihydro-2H-imidazole-2-thione
CCc1cccc(c1n2cc[nH]c2=S)CC
InChI=1S/C13H16N2S/c1-3-10-6-5-7-11(4-2)12(10)15-9-8-14-13(15)16/h5-9H,3-4H2,1-2H3,(H,14,16)
JLVAHHHCJOGSLZ-UHFFFAOYSA-N
CSID:2300935, http://www.chemspider.com/Chemical-Structure.2300935.html (accessed 02:03, Jul 4, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.80 (Adapted Stein & Brown method) Melting Pt (deg C): 151.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.13E-007 (Modified Grain method) Subcooled liquid VP: 1.18E-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): 202.6 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.51795 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.250E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -3.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.090 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9564 Biowin2 (Non-Linear Model) : 0.9722 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4818 (weeks-months) Biowin4 (Primary Survey Model) : 3.5809 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0740 Biowin6 (MITI Non-Linear Model): 0.0436 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5678 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): 0.00157 Pa (1.18E-005 mm Hg) Log Koa (Koawin est ): 7.090 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00191 Octanol/air (Koa) model: 3.02E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0644 Mackay model : 0.132 Octanol/air (Koa) model: 0.000242 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.9363 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.235 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 428.2 Log Koc: 2.632 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 = 2.160 (BCF = 144.5) log Kow used: 3.71 (estimated) Volatilization from Water: Henry LC: 1.02E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 89.05 hours (3.71 days) Half-Life from Model Lake : 1099 hours (45.8 days) Removal In Wastewater Treatment: Total removal: 19.17 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.48 percent Total to Air: 0.47 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.112 2.43 1000 Water 17 900 1000 Soil 80.9 1.8e+003 1000 Sediment 2.02 8.1e+003 0 Persistence Time: 1.06e+003 hr
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