Try beta.chemspider
N-[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-oxo-3-pyrrolidinyl]-1-(2-fluorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide
c1ccc(c(c1)C2c3cccn3CCN2C(=O)NC4CC(=O)N(C4)c5ccc6c(c5)OCCO6)F
InChI=1S/C26H25FN4O4/c27-20-5-2-1-4-19(20)25-21-6-3-9-29(21)10-11-30(25)26(33)28-17-14-24(32)31(16-17)18-7-8-22-23(15-18)35-13-12-34-22/h1-9,15,17,25H,10-14,16H2,(H,28,33)
OKLCJYPXMUXODS-UHFFFAOYSA-N
CSID:18443304, http://www.chemspider.com/Chemical-Structure.18443304.html (accessed 20:02, 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 667.51 (Adapted Stein & Brown method) Melting Pt (deg C): 290.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-015 (Modified Grain method) Subcooled liquid VP: 1.23E-012 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): 3.379 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.714 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.21E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.542E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -19.531 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.431 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1847 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5688 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5334 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0322 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9776 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-010 Pa (1.23E-012 mm Hg) Log Koa (Koawin est ): 22.431 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.83E+004 Octanol/air (Koa) model: 6.62E+009 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 = 257.8139 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.871 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 2.582E+005 Log Koc: 5.412 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 = 1.533 (BCF = 34.1) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 7.21E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.773E+018 hours (7.386E+016 days) Half-Life from Model Lake : 1.934E+019 hours (8.057E+017 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 2.46e-009 0.996 1000 Water 7.57 4.32e+003 1000 Soil 92.3 8.64e+003 1000 Sediment 0.166 3.89e+004 0 Persistence Time: 6.18e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight