Try beta.chemspider
1-{3-[(7-Cyano[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl}-3-[3-(4-morpholinyl)propyl]thiourea
c1c2cc3c(cc2nc(c1C#N)NCCCNC(=S)NCCCN4CCOCC4)OCO3
InChI=1S/C22H28N6O3S/c23-14-17-11-16-12-19-20(31-15-30-19)13-18(16)27-21(17)24-3-1-4-25-22(32)26-5-2-6-28-7-9-29-10-8-28/h11-13H,1-10,15H2,(H,24,27)(H2,25,26,32)
MFTGPJFEJYRETK-UHFFFAOYSA-N
CSID:2472738, http://www.chemspider.com/Chemical-Structure.2472738.html (accessed 09:28, Apr 25, 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) = 2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.85 (Adapted Stein & Brown method) Melting Pt (deg C): 270.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.25E-014 (Modified Grain method) Subcooled liquid VP: 1.65E-011 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): 109.9 log Kow used: 2.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 382.25 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.54E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.777E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.15 (KowWin est) Log Kaw used: -22.573 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.723 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5248 Biowin2 (Non-Linear Model) : 0.6896 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5390 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0774 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1213 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7161 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): 2.2E-009 Pa (1.65E-011 mm Hg) Log Koa (Koawin est ): 24.723 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+003 Octanol/air (Koa) model: 1.3E+012 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 = 415.2919 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.544 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 : 7349 Log Koc: 3.866 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 = 0.953 (BCF = 8.981) log Kow used: 2.15 (estimated) Volatilization from Water: Henry LC: 6.54E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.913E+021 hours (7.97E+019 days) Half-Life from Model Lake : 2.087E+022 hours (8.695E+020 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.31 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 2.65e-013 0.618 1000 Water 19.4 4.32e+003 1000 Soil 80.5 8.64e+003 1000 Sediment 0.0964 3.89e+004 0 Persistence Time: 3.45e+003 hr
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