Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
3-[(1S)-1,2-Bis(4-methylphenyl)-2-oxoethyl]-4-oxo-3,4-dihydro-1-phthalazinecarboxylate
[O-]C(=O)C/1=N/N(C(=O)c2ccccc\12)[C@@H](c3ccc(cc3)C)C(=O)c4ccc(cc4)C
InChI=1S/C25H20N2O4/c1-15-7-11-17(12-8-15)22(23(28)18-13-9-16(2)10-14-18)27-24(29)20-6-4-3-5-19(20)21(26-27)25(30)31/h3-14,22H,1-2H3,(H,30,31)/p-1/t22-/m0/s1
VTJXJUCTMMPHSG-QFIPXVFZSA-M
CSID:7190764, http://www.chemspider.com/Chemical-Structure.7190764.html (accessed 16:35, Jul 6, 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) = 5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.02 (Adapted Stein & Brown method) Melting Pt (deg C): 268.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.65E-014 (Modified Grain method) Subcooled liquid VP: 2.21E-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): 0.05342 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.52802 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.724E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -14.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.601 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7400 Biowin2 (Non-Linear Model) : 0.1819 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4801 (weeks-months) Biowin4 (Primary Survey Model) : 3.4790 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0442 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2247 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): 2.95E-009 Pa (2.21E-011 mm Hg) Log Koa (Koawin est ): 19.601 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02E+003 Octanol/air (Koa) model: 9.79E+006 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 = 36.4392 E-12 cm3/molecule-sec Half-Life = 0.294 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.522 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 : 1.597E+004 Log Koc: 4.203 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 = 0.750 (BCF = 5.623) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 1.85E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.427E+012 hours (2.678E+011 days) Half-Life from Model Lake : 7.012E+013 hours (2.921E+012 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.28 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 6.96e-005 7.04 1000 Water 5.56 900 1000 Soil 60.2 1.8e+003 1000 Sediment 34.2 8.1e+003 0 Persistence Time: 2.73e+003 hr
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