Try beta.chemspider
1-(3-Chloro-4-methoxyphenyl)-3-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-ylmethyl)thiourea
COc1ccc(cc1Cl)NC(=S)NCc2cc3c4c(c2)CCCN4CCC3
InChI=1S/C21H24ClN3OS/c1-26-19-7-6-17(12-18(19)22)24-21(27)23-13-14-10-15-4-2-8-25-9-3-5-16(11-14)20(15)25/h6-7,10-12H,2-5,8-9,13H2,1H3,(H2,23,24,27)
YNBFRFZVMANMRP-UHFFFAOYSA-N
CSID:4457427, http://www.chemspider.com/Chemical-Structure.4457427.html (accessed 00:56, 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) = 5.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.78 (Adapted Stein & Brown method) Melting Pt (deg C): 219.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-010 (Modified Grain method) Subcooled liquid VP: 1.23E-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): 0.2884 log Kow used: 5.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00081744 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.49E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.907E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.88 (KowWin est) Log Kaw used: -9.736 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.616 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6199 Biowin2 (Non-Linear Model) : 0.3008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5875 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9600 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2872 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3186 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): 1.64E-006 Pa (1.23E-008 mm Hg) Log Koa (Koawin est ): 15.616 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.83 Octanol/air (Koa) model: 1.01E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 173.9766 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.738 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.185E+004 Log Koc: 4.715 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 = 3.828 (BCF = 6728) log Kow used: 5.88 (estimated) Volatilization from Water: Henry LC: 4.49E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.614E+008 hours (1.089E+007 days) Half-Life from Model Lake : 2.852E+009 hours (1.188E+008 days) Removal In Wastewater Treatment: Total removal: 91.57 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.80 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 0.00048 1.48 1000 Water 1.37 4.32e+003 1000 Soil 61.9 8.64e+003 1000 Sediment 36.7 3.89e+004 0 Persistence Time: 1.22e+004 hr
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