Try beta.chemspider
4-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-furyl)-N-[3-(4-morpholinyl)propyl]-1,3-oxazol-5-amine
c1cc(oc1)c2nc(c(o2)NCCCN3CCOCC3)S(=O)(=O)c4ccc5c(c4)OCCO5
InChI=1S/C22H25N3O7S/c26-33(27,16-4-5-17-19(15-16)31-14-13-30-17)22-21(32-20(24-22)18-3-1-10-29-18)23-6-2-7-25-8-11-28-12-9-25/h1,3-5,10,15,23H,2,6-9,11-14H2
SIWFUSZYXOPWFJ-UHFFFAOYSA-N
CSID:17583829, http://www.chemspider.com/Chemical-Structure.17583829.html (accessed 20:18, Apr 29, 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) = -0.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.63 (Adapted Stein & Brown method) Melting Pt (deg C): 264.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.28E-014 (Modified Grain method) Subcooled liquid VP: 3.89E-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): 1.197e+004 log Kow used: -0.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Sulfones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.94E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.851E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.07 (KowWin est) Log Kaw used: -18.695 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.625 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9599 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7326 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7361 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6308 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4373 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): 5.19E-009 Pa (3.89E-011 mm Hg) Log Koa (Koawin est ): 18.625 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 578 Octanol/air (Koa) model: 1.04E+006 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 = 528.6617 E-12 cm3/molecule-sec Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.567 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 814.1 Log Koc: 2.911 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: -0.07 (estimated) Volatilization from Water: Henry LC: 4.94E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.584E+017 hours (1.077E+016 days) Half-Life from Model Lake : 2.819E+018 hours (1.175E+017 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 1.84e-009 0.445 1000 Water 53.3 4.32e+003 1000 Soil 46.6 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.53e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight