Try beta.chemspider
1-(4-Anilinophenyl)-3-(3-methoxybenzyl)thiourea
COc1cccc(c1)CNC(=S)Nc2ccc(cc2)Nc3ccccc3
InChI=1S/C21H21N3OS/c1-25-20-9-5-6-16(14-20)15-22-21(26)24-19-12-10-18(11-13-19)23-17-7-3-2-4-8-17/h2-14,23H,15H2,1H3,(H2,22,24,26)
OWMPNKOLNNESJN-UHFFFAOYSA-N
CSID:1540598, http://www.chemspider.com/Chemical-Structure.1540598.html (accessed 06:38, Jul 9, 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.02 (Adapted Stein & Brown method) Melting Pt (deg C): 215.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-010 (Modified Grain method) Subcooled liquid VP: 1.93E-008 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): 7.437 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0090026 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.164E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -11.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.638 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8109 Biowin2 (Non-Linear Model) : 0.9358 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1707 (months ) Biowin4 (Primary Survey Model) : 3.5024 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1535 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9409 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): 2.57E-006 Pa (1.93E-008 mm Hg) Log Koa (Koawin est ): 15.638 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17 Octanol/air (Koa) model: 1.07E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 272.5158 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.259 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.557E+004 Log Koc: 4.745 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 = 2.769 (BCF = 586.9) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 1.78E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.271E+009 hours (2.613E+008 days) Half-Life from Model Lake : 6.841E+010 hours (2.85E+009 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 5.17e-005 0.942 1000 Water 7.68 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 7.59 1.3e+004 0 Persistence Time: 3.09e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight