Try beta.chemspider
1-{4,7-Dimethoxy-6-[4-(1-piperidinyl)butoxy]-1-benzofuran-5-yl}-3-methylurea
CNC(=O)Nc1c(c2ccoc2c(c1OCCCCN3CCCCC3)OC)OC
InChI=1S/C21H31N3O5/c1-22-21(25)23-16-17(26-2)15-9-14-29-18(15)20(27-3)19(16)28-13-8-7-12-24-10-5-4-6-11-24/h9,14H,4-8,10-13H2,1-3H3,(H2,22,23,25)
OIVODPJMGQHUON-UHFFFAOYSA-N
CSID:2320046, http://www.chemspider.com/Chemical-Structure.2320046.html (accessed 18:10, May 1, 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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.57 (Adapted Stein & Brown method) Melting Pt (deg C): 232.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-011 (Modified Grain method) Subcooled liquid VP: 2.26E-009 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): 2.995 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.1888 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.352E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -15.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.839 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7450 Biowin2 (Non-Linear Model) : 0.8548 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8739 (months ) Biowin4 (Primary Survey Model) : 3.2061 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3206 Biowin6 (MITI Non-Linear Model): 0.0545 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6304 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): 3.01E-007 Pa (2.26E-009 mm Hg) Log Koa (Koawin est ): 18.839 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.96 Octanol/air (Koa) model: 1.69E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 317.9498 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.221 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.903E+005 Log Koc: 5.463 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 = 1.983 (BCF = 96.14) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 1.07E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.102E+014 hours (4.591E+012 days) Half-Life from Model Lake : 1.202E+015 hours (5.008E+013 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 3.13e-008 0.807 1000 Water 9.24 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.756 1.3e+004 0 Persistence Time: 2.83e+003 hr
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