Try beta.chemspider
4-Methyl-2-[2-nitro-5-(1-piperidinyl)phenyl]-1(2H)-phthalazinone
Cc1c2ccccc2c(=O)n(n1)c3cc(ccc3[N+](=O)[O-])N4CCCCC4
InChI=1S/C20H20N4O3/c1-14-16-7-3-4-8-17(16)20(25)23(21-14)19-13-15(9-10-18(19)24(26)27)22-11-5-2-6-12-22/h3-4,7-10,13H,2,5-6,11-12H2,1H3
ZIQHNERTHZOPAF-UHFFFAOYSA-N
CSID:546429, http://www.chemspider.com/Chemical-Structure.546429.html (accessed 12:23, Apr 24, 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) = 5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.74 (Adapted Stein & Brown method) Melting Pt (deg C): 230.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-011 (Modified Grain method) Subcooled liquid VP: 2.83E-009 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): 0.0358 log Kow used: 5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.005273 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.330E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.57 (KowWin est) Log Kaw used: -9.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.636 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0638 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9695 (months ) Biowin4 (Primary Survey Model) : 2.9256 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4878 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8005 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): 3.77E-007 Pa (2.83E-009 mm Hg) Log Koa (Koawin est ): 14.636 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.95 Octanol/air (Koa) model: 106 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 146.3284 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.877 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.125E+004 Log Koc: 4.710 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 = 3.593 (BCF = 3913) log Kow used: 5.57 (estimated) Volatilization from Water: Henry LC: 2.1E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.322E+007 hours (2.218E+006 days) Half-Life from Model Lake : 5.806E+008 hours (2.419E+007 days) Removal In Wastewater Treatment: Total removal: 89.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.35 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 0.0137 1.75 1000 Water 4.4 1.44e+003 1000 Soil 52.6 2.88e+003 1000 Sediment 43 1.3e+004 0 Persistence Time: 3.59e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight