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1-[4-(Diethylamino)phenyl]-3-(2-phenylethyl)thiourea
CCN(CC)c1ccc(cc1)NC(=S)NCCc2ccccc2
InChI=1S/C19H25N3S/c1-3-22(4-2)18-12-10-17(11-13-18)21-19(23)20-15-14-16-8-6-5-7-9-16/h5-13H,3-4,14-15H2,1-2H3,(H2,20,21,23)
YPCCOVZCDONFBN-UHFFFAOYSA-N
CSID:841867, http://www.chemspider.com/Chemical-Structure.841867.html (accessed 03:00, Jul 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) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.81 (Adapted Stein & Brown method) Melting Pt (deg C): 179.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-008 (Modified Grain method) Subcooled liquid VP: 6.24E-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): 7.18 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0096018 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.74E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.182E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -7.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.410 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7793 Biowin2 (Non-Linear Model) : 0.7690 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1136 (months ) Biowin4 (Primary Survey Model) : 3.2290 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0530 Biowin6 (MITI Non-Linear Model): 0.0100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6503 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): 8.32E-005 Pa (6.24E-007 mm Hg) Log Koa (Koawin est ): 12.410 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0361 Octanol/air (Koa) model: 0.631 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.566 Mackay model : 0.743 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 292.5398 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.325 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.654 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.196E+004 Log Koc: 4.342 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 = 2.978 (BCF = 950.1) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 5.74E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.846E+006 hours (7.691E+004 days) Half-Life from Model Lake : 2.014E+007 hours (8.39E+005 days) Removal In Wastewater Treatment: Total removal: 69.53 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.91 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 0.00493 0.877 1000 Water 7.75 1.44e+003 1000 Soil 77.7 2.88e+003 1000 Sediment 14.5 1.3e+004 0 Persistence Time: 2.84e+003 hr
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