Try beta.chemspider
1-[(6,7-Dimethyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-1-(4-methylbenzyl)-3-[3-(4-morpholinyl)propyl]thiourea
Cc1ccc(cc1)CN(Cc2cc3cc(c(cc3[nH]c2=O)C)C)C(=S)NCCCN4CCOCC4
InChI=1S/C28H36N4O2S/c1-20-5-7-23(8-6-20)18-32(28(35)29-9-4-10-31-11-13-34-14-12-31)19-25-17-24-15-21(2)22(3)16-26(24)30-27(25)33/h5-8,15-17H,4,9-14,18-19H2,1-3H3,(H,29,35)(H,30,33)
YPTOHPIUJNHDCF-UHFFFAOYSA-N
CSID:2435634, http://www.chemspider.com/Chemical-Structure.2435634.html (accessed 09:22, Apr 23, 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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.49 (Adapted Stein & Brown method) Melting Pt (deg C): 295.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.98E-016 (Modified Grain method) Subcooled liquid VP: 7.09E-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): 0.2951 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13128 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.533E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -18.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.224 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5447 Biowin2 (Non-Linear Model) : 0.0741 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5140 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0444 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1829 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7766 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): 9.45E-011 Pa (7.09E-013 mm Hg) Log Koa (Koawin est ): 22.224 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.17E+004 Octanol/air (Koa) model: 4.11E+009 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 = 475.3424 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.201 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 8.007E+004 Log Koc: 4.903 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 = 2.394 (BCF = 247.9) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 1.53E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.494E+016 hours (3.539E+015 days) Half-Life from Model Lake : 9.266E+017 hours (3.861E+016 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 7.06e-008 0.426 1000 Water 4.03 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 1.82 3.89e+004 0 Persistence Time: 8.13e+003 hr
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