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1-[2-(4-Chlorophenyl)ethyl]-3-(2,4-dimethoxyphenyl)thiourea
COc1ccc(c(c1)OC)NC(=S)NCCc2ccc(cc2)Cl
InChI=1S/C17H19ClN2O2S/c1-21-14-7-8-15(16(11-14)22-2)20-17(23)19-10-9-12-3-5-13(18)6-4-12/h3-8,11H,9-10H2,1-2H3,(H2,19,20,23)
XKXJKDATLXTVCT-UHFFFAOYSA-N
CSID:1109604, http://www.chemspider.com/Chemical-Structure.1109604.html (accessed 01:36, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.13 (Adapted Stein & Brown method) Melting Pt (deg C): 191.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.02E-009 (Modified Grain method) Subcooled liquid VP: 3.88E-007 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): 10.42 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012802 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.32E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.110E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -8.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.083 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9267 Biowin2 (Non-Linear Model) : 0.9776 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9719 (months ) Biowin4 (Primary Survey Model) : 3.4673 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2436 Biowin6 (MITI Non-Linear Model): 0.0428 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7010 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): 5.17E-005 Pa (3.88E-007 mm Hg) Log Koa (Koawin est ): 13.083 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.058 Octanol/air (Koa) model: 2.97 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.677 Mackay model : 0.823 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 276.4920 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.853 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.75 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1767 Log Koc: 3.247 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 = 2.706 (BCF = 507.6) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 5.32E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.061E+007 hours (8.589E+005 days) Half-Life from Model Lake : 2.249E+008 hours (9.37E+006 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 0.000894 0.928 1000 Water 8 1.44e+003 1000 Soil 85.4 2.88e+003 1000 Sediment 6.55 1.3e+004 0 Persistence Time: 2.98e+003 hr
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