1-(2-Aminoethyl)-3-(2,6-dichlorophenyl)thiourea
c1cc(c(c(c1)Cl)NC(=S)NCCN)Cl
InChI=1S/C9H11Cl2N3S/c10-6-2-1-3-7(11)8(6)14-9(15)13-5-4-12/h1-3H,4-5,12H2,(H2,13,14,15)
LGXGWSZDBWRBLY-UHFFFAOYSA-N
CSID:2300729, http://www.chemspider.com/Chemical-Structure.2300729.html (accessed 09:19, Apr 20, 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.13 (Adapted Stein & Brown method) Melting Pt (deg C): 142.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-006 (Modified Grain method) Subcooled liquid VP: 3.92E-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): 6731 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 135.45 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.322E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -9.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.963 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6209 Biowin2 (Non-Linear Model) : 0.2744 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1724 (months ) Biowin4 (Primary Survey Model) : 3.3846 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2220 Biowin6 (MITI Non-Linear Model): 0.0237 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5934 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): 0.00523 Pa (3.92E-005 mm Hg) Log Koa (Koawin est ): 10.963 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000574 Octanol/air (Koa) model: 0.0225 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0203 Mackay model : 0.0439 Octanol/air (Koa) model: 0.643 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.0045 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.177 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0321 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 198.7 Log Koc: 2.298 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 = 0.630 (BCF = 4.261) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 1.43E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.655E+007 hours (2.773E+006 days) Half-Life from Model Lake : 7.26E+008 hours (3.025E+007 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 0.000121 2.35 1000 Water 29.3 1.44e+003 1000 Soil 70.6 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.65e+003 hr
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