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N-[2-(Diethylamino)ethyl]-2-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)propanamide
CCN(CC)CCNC(=O)C(C)c1c2ccccc2c(=O)n(n1)C
InChI=1S/C18H26N4O2/c1-5-22(6-2)12-11-19-17(23)13(3)16-14-9-7-8-10-15(14)18(24)21(4)20-16/h7-10,13H,5-6,11-12H2,1-4H3,(H,19,23)
PVOCIDFYAGNVGJ-UHFFFAOYSA-N
CSID:2389885, http://www.chemspider.com/Chemical-Structure.2389885.html (accessed 14:06, 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) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.76 (Adapted Stein & Brown method) Melting Pt (deg C): 223.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.1E-011 (Modified Grain method) Subcooled liquid VP: 6.84E-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): 173.8 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2284.1 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 : 5.15E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.276E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -12.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.627 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5951 Biowin2 (Non-Linear Model) : 0.2288 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1599 (months ) Biowin4 (Primary Survey Model) : 3.2884 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0476 Biowin6 (MITI Non-Linear Model): 0.0082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5685 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): 9.12E-007 Pa (6.84E-009 mm Hg) Log Koa (Koawin est ): 14.627 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.29 Octanol/air (Koa) model: 104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.3948 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.015 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.26E+004 Log Koc: 4.100 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 = 0.805 (BCF = 6.386) log Kow used: 1.95 (estimated) Volatilization from Water: Henry LC: 5.15E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.067E+011 hours (8.611E+009 days) Half-Life from Model Lake : 2.254E+012 hours (9.393E+010 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 7.31e-006 2.03 1000 Water 24.2 1.44e+003 1000 Soil 75.7 2.88e+003 1000 Sediment 0.0904 1.3e+004 0 Persistence Time: 1.85e+003 hr
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