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N-[5-(4-Methoxy-1-phthalazinyl)-2-(4-morpholinyl)phenyl]-4-nitrobenzamide
COc1c2ccccc2c(nn1)c3ccc(c(c3)NC(=O)c4ccc(cc4)[N+](=O)[O-])N5CCOCC5
InChI=1S/C26H23N5O5/c1-35-26-21-5-3-2-4-20(21)24(28-29-26)18-8-11-23(30-12-14-36-15-13-30)22(16-18)27-25(32)17-6-9-19(10-7-17)31(33)34/h2-11,16H,12-15H2,1H3,(H,27,32)
SPNSSLLYZUAGNL-UHFFFAOYSA-N
CSID:2218073, http://www.chemspider.com/Chemical-Structure.2218073.html (accessed 16:15, Jun 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 759.40 (Adapted Stein & Brown method) Melting Pt (deg C): 333.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-018 (Modified Grain method) Subcooled liquid VP: 4.18E-015 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): 0.1303 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.79907 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.472E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -19.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.365 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0008 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5809 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0237 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5116 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7093 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): 5.57E-013 Pa (4.18E-015 mm Hg) Log Koa (Koawin est ): 23.365 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.38E+006 Octanol/air (Koa) model: 5.69E+010 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 = 137.4553 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.934 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 : 1.672E+004 Log Koc: 4.223 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 = 2.404 (BCF = 253.6) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 1.13E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.142E+018 hours (4.757E+016 days) Half-Life from Model Lake : 1.245E+019 hours (5.189E+017 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 1.14e-006 1.87 1000 Water 4.02 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 1.87 3.89e+004 0 Persistence Time: 8.14e+003 hr
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