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3-[4-(Dimethylamino)phenyl]-1-[1-(4-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-1-(2-phenylethyl)thiourea
Cc1ccc(cc1)N2C(=O)CC(C2=O)N(CCc3ccccc3)C(=S)Nc4ccc(cc4)N(C)C
InChI=1S/C28H30N4O2S/c1-20-9-13-24(14-10-20)32-26(33)19-25(27(32)34)31(18-17-21-7-5-4-6-8-21)28(35)29-22-11-15-23(16-12-22)30(2)3/h4-16,25H,17-19H2,1-3H3,(H,29,35)
TXEZIOPWRJLNTP-UHFFFAOYSA-N
CSID:3288642, http://www.chemspider.com/Chemical-Structure.3288642.html (accessed 23:44, Jul 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) = 4.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 703.67 (Adapted Stein & Brown method) Melting Pt (deg C): 307.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.05E-017 (Modified Grain method) Subcooled liquid VP: 1.33E-013 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): 0.2236 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.2849e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.79E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.592E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.20 (KowWin est) Log Kaw used: -11.943 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.143 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7582 Biowin2 (Non-Linear Model) : 0.3823 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6871 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9309 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5188 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5363 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): 1.77E-011 Pa (1.33E-013 mm Hg) Log Koa (Koawin est ): 16.143 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69E+005 Octanol/air (Koa) model: 3.41E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 316.0215 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.369 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.762E+005 Log Koc: 5.575 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 = 2.538 (BCF = 345) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 2.79E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.629E+010 hours (1.929E+009 days) Half-Life from Model Lake : 5.05E+011 hours (2.104E+010 days) Removal In Wastewater Treatment: Total removal: 39.94 percent Total biodegradation: 0.40 percent Total sludge adsorption: 39.54 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 0.00788 0.812 1000 Water 6.11 4.32e+003 1000 Soil 89.5 8.64e+003 1000 Sediment 4.41 3.89e+004 0 Persistence Time: 4.71e+003 hr
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