Try beta.chemspider
4-Phenyl-2-[3-(trifluoromethyl)phenyl]-1(2H)-phthalazinone
c1ccc(cc1)c2c3ccccc3c(=O)n(n2)c4cccc(c4)C(F)(F)F
InChI=1S/C21H13F3N2O/c22-21(23,24)15-9-6-10-16(13-15)26-20(27)18-12-5-4-11-17(18)19(25-26)14-7-2-1-3-8-14/h1-13H
TYJVVLCRQITWPD-UHFFFAOYSA-N
CSID:2085365, http://www.chemspider.com/Chemical-Structure.2085365.html (accessed 04:41, Apr 30, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.92 (Adapted Stein & Brown method) Melting Pt (deg C): 202.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-009 (Modified Grain method) Subcooled liquid VP: 9.33E-008 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): 0.3573 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00044678 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.84E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.659E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -6.494 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.344 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1808 Biowin2 (Non-Linear Model) : 0.0023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8986 (months ) Biowin4 (Primary Survey Model) : 3.0497 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2188 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1863 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): 1.24E-005 Pa (9.33E-008 mm Hg) Log Koa (Koawin est ): 11.344 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.241 Octanol/air (Koa) model: 0.0542 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.897 Mackay model : 0.951 Octanol/air (Koa) model: 0.813 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.0907 E-12 cm3/molecule-sec Half-Life = 1.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.720 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.399E+005 Log Koc: 5.531 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 = 3.033 (BCF = 1078) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 7.84E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.429E+005 hours (5956 days) Half-Life from Model Lake : 1.559E+006 hours (6.498E+004 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.75 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 0.136 25.4 1000 Water 7.71 1.44e+003 1000 Soil 75.2 2.88e+003 1000 Sediment 16.9 1.3e+004 0 Persistence Time: 2.79e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight