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1-(4-Chloro-2-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
Cc1cc(ccc1NC(=S)NCCc2ccc(cc2)OC)Cl
InChI=1S/C17H19ClN2OS/c1-12-11-14(18)5-8-16(12)20-17(22)19-10-9-13-3-6-15(21-2)7-4-13/h3-8,11H,9-10H2,1-2H3,(H2,19,20,22)
SLTXQJIXYDIZQB-UHFFFAOYSA-N
CSID:700451, http://www.chemspider.com/Chemical-Structure.700451.html (accessed 04:33, Jun 5, 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) = 4.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.07 (Adapted Stein & Brown method) Melting Pt (deg C): 182.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-008 (Modified Grain method) Subcooled liquid VP: 7.73E-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): 5.196 log Kow used: 4.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0077451 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.92E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.492E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.89 (KowWin est) Log Kaw used: -7.392 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.282 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8571 Biowin2 (Non-Linear Model) : 0.9115 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9905 (months ) Biowin4 (Primary Survey Model) : 3.3448 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1371 Biowin6 (MITI Non-Linear Model): 0.0246 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1712 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): 0.000103 Pa (7.73E-007 mm Hg) Log Koa (Koawin est ): 12.282 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0291 Octanol/air (Koa) model: 0.47 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.513 Mackay model : 0.7 Octanol/air (Koa) model: 0.974 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.2651 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.095 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.606 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4021 Log Koc: 3.604 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 = 3.065 (BCF = 1161) log Kow used: 4.89 (estimated) Volatilization from Water: Henry LC: 9.92E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.08E+006 hours (4.5E+004 days) Half-Life from Model Lake : 1.178E+007 hours (4.909E+005 days) Removal In Wastewater Treatment: Total removal: 73.92 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.26 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 0.00796 2.19 1000 Water 7.08 1.44e+003 1000 Soil 76 2.88e+003 1000 Sediment 17 1.3e+004 0 Persistence Time: 3.07e+003 hr
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