Try beta.chemspider
1-[2-(Dimethylamino)ethyl]-3-isobutyl-1-[(7-oxo-2,3,6,7-tetrahydro[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CC(C)CNC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
InChI=1S/C21H30N4O3S/c1-14(2)12-22-21(29)25(6-5-24(3)4)13-16-9-15-10-18-19(28-8-7-27-18)11-17(15)23-20(16)26/h9-11,14H,5-8,12-13H2,1-4H3,(H,22,29)(H,23,26)
VWKHNJNQFADVAQ-UHFFFAOYSA-N
CSID:2427556, http://www.chemspider.com/Chemical-Structure.2427556.html (accessed 20:19, Apr 26, 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) = 0.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.33 (Adapted Stein & Brown method) Melting Pt (deg C): 244.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-012 (Modified Grain method) Subcooled liquid VP: 4.62E-010 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): 69.96 log Kow used: 0.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 361.93 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 : 4.40E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.499E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.25 (KowWin est) Log Kaw used: -17.745 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.995 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5474 Biowin2 (Non-Linear Model) : 0.2748 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8420 (months ) Biowin4 (Primary Survey Model) : 3.4326 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0398 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3383 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): 6.16E-008 Pa (4.62E-010 mm Hg) Log Koa (Koawin est ): 17.995 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 48.7 Octanol/air (Koa) model: 2.43E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 285.4193 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.982 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 : 357.9 Log Koc: 2.554 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 = 0.500 (BCF = 3.162) log Kow used: 0.25 (estimated) Volatilization from Water: Henry LC: 4.4E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.726E+016 hours (1.136E+015 days) Half-Life from Model Lake : 2.973E+017 hours (1.239E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.59e-009 0.622 1000 Water 48.2 1.44e+003 1000 Soil 51.7 2.88e+003 1000 Sediment 0.0954 1.3e+004 0 Persistence Time: 1.19e+003 hr
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