Try beta.chemspider
1-Cyclopentyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-ethyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]thiourea
CCc1ccc2c(c1)cc(c(=O)[nH]2)CN(C3CCCC3)C(=S)NCCc4ccc(c(c4)OC)OC
InChI=1S/C28H35N3O3S/c1-4-19-9-11-24-21(15-19)17-22(27(32)30-24)18-31(23-7-5-6-8-23)28(35)29-14-13-20-10-12-25(33-2)26(16-20)34-3/h9-12,15-17,23H,4-8,13-14,18H2,1-3H3,(H,29,35)(H,30,32)
CEKJMOBADDAWKZ-UHFFFAOYSA-N
CSID:989408, http://www.chemspider.com/Chemical-Structure.989408.html (accessed 11:19, May 10, 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) = 5.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 667.87 (Adapted Stein & Brown method) Melting Pt (deg C): 291.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-015 (Modified Grain method) Subcooled liquid VP: 1.2E-012 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): 0.01495 log Kow used: 5.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00019258 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.779E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.53 (KowWin est) Log Kaw used: -15.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.670 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3060 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7339 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5635 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0227 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4607 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): 1.6E-010 Pa (1.2E-012 mm Hg) Log Koa (Koawin est ): 20.670 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.88E+004 Octanol/air (Koa) model: 1.15E+008 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 = 298.8630 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.768 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 : 4.226E+004 Log Koc: 4.626 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 = 3.557 (BCF = 3603) log Kow used: 5.53 (estimated) Volatilization from Water: Henry LC: 1.77E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.35E+013 hours (3.062E+012 days) Half-Life from Model Lake : 8.018E+014 hours (3.341E+013 days) Removal In Wastewater Treatment: Total removal: 88.65 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.90 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 3.37e-005 0.602 1000 Water 1.92 4.32e+003 1000 Soil 70.1 8.64e+003 1000 Sediment 28 3.89e+004 0 Persistence Time: 1.12e+004 hr
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