Try beta.chemspider
4-(2,5-Dimethylphenyl)-2-[5-(4-methyl-1-piperazinyl)-2-nitrophenyl]-1(2H)-phthalazinone
Cc1ccc(c(c1)c2c3ccccc3c(=O)n(n2)c4cc(ccc4[N+](=O)[O-])N5CCN(CC5)C)C
InChI=1S/C27H27N5O3/c1-18-8-9-19(2)23(16-18)26-21-6-4-5-7-22(21)27(33)31(28-26)25-17-20(10-11-24(25)32(34)35)30-14-12-29(3)13-15-30/h4-11,16-17H,12-15H2,1-3H3
DWIWRLWXZBCHFJ-UHFFFAOYSA-N
CSID:2209914, http://www.chemspider.com/Chemical-Structure.2209914.html (accessed 03:45, May 10, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.06 (Adapted Stein & Brown method) Melting Pt (deg C): 281.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.83E-015 (Modified Grain method) Subcooled liquid VP: 4.03E-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): 0.1751 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00071997 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.38E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.057E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -13.747 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.747 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0822 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3326 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3489 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7976 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7852 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): 5.37E-010 Pa (4.03E-012 mm Hg) Log Koa (Koawin est ): 17.747 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.58E+003 Octanol/air (Koa) model: 1.37E+005 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 = 244.5742 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.525 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 : 2.198E+006 Log Koc: 6.342 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 = 2.380 (BCF = 240) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 4.38E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.897E+012 hours (1.207E+011 days) Half-Life from Model Lake : 3.16E+013 hours (1.317E+012 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 0.000318 1.05 1000 Water 4.12 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 1.77 3.89e+004 0 Persistence Time: 7.93e+003 hr
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