Try beta.chemspider
N,5-Bis(4-fluorobenzyl)-4-oxo-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
c1cc(ccc1CNC(=O)c2cc3n(n2)CCCN(C3=O)Cc4ccc(cc4)F)F
InChI=1S/C22H20F2N4O2/c23-17-6-2-15(3-7-17)13-25-21(29)19-12-20-22(30)27(10-1-11-28(20)26-19)14-16-4-8-18(24)9-5-16/h2-9,12H,1,10-11,13-14H2,(H,25,29)
OOYVXPREZHBEAK-UHFFFAOYSA-N
CSID:13141530, http://www.chemspider.com/Chemical-Structure.13141530.html (accessed 12:09, May 9, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.05 (Adapted Stein & Brown method) Melting Pt (deg C): 260.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-013 (Modified Grain method) Subcooled liquid VP: 6.52E-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): 0.9491 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.149 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.901E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -13.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.354 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6475 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3699 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6934 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1991 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5333 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): 8.69E-009 Pa (6.52E-011 mm Hg) Log Koa (Koawin est ): 17.354 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 345 Octanol/air (Koa) model: 5.55E+004 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 = 47.7780 E-12 cm3/molecule-sec Half-Life = 0.224 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.686 Hrs 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 : 3.899E+004 Log Koc: 4.591 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 = 2.405 (BCF = 254.2) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 1.16E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.023E+012 hours (4.261E+010 days) Half-Life from Model Lake : 1.115E+013 hours (4.648E+011 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 4.73e-005 5.37 1000 Water 4.02 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 1.87 3.89e+004 0 Persistence Time: 8.13e+003 hr
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