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1-(3-Chloro-2-methylphenyl)-3-(2,2-dimethoxyethyl)thiourea
Cc1c(cccc1Cl)NC(=S)NCC(OC)OC
InChI=1S/C12H17ClN2O2S/c1-8-9(13)5-4-6-10(8)15-12(18)14-7-11(16-2)17-3/h4-6,11H,7H2,1-3H3,(H2,14,15,18)
WLVAESPNJDWIHD-UHFFFAOYSA-N
CSID:787045, http://www.chemspider.com/Chemical-Structure.787045.html (accessed 05:06, Jul 8, 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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.59 (Adapted Stein & Brown method) Melting Pt (deg C): 140.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-006 (Modified Grain method) Subcooled liquid VP: 3.42E-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): 2848 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.752 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.109E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -8.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.233 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0023 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2080 (months ) Biowin4 (Primary Survey Model) : 3.3832 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0544 Biowin6 (MITI Non-Linear Model): 0.0131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6056 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): 0.00456 Pa (3.42E-005 mm Hg) Log Koa (Koawin est ): 10.233 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000658 Octanol/air (Koa) model: 0.0042 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0232 Mackay model : 0.05 Octanol/air (Koa) model: 0.251 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.9985 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.061 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0366 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.840 (BCF = 6.913) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 1.43E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.958E+006 hours (2.899E+005 days) Half-Life from Model Lake : 7.59E+007 hours (3.163E+006 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 0.00105 2.12 1000 Water 23.2 1.44e+003 1000 Soil 76.7 2.88e+003 1000 Sediment 0.0918 1.3e+004 0 Persistence Time: 1.88e+003 hr
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