Try beta.chemspider
- 1 of 1 defined stereocentres
(6R)-3-(6-Bromo-1H-indol-3-yl)-6-(1H-indol-3-yl)-5,6-dihydro-2(1H)-pyrazinone
O=C5N[C@H](c2c1ccccc1nc2)C/N=C5/c4c3ccc(Br)cc3nc4
InChI=1S/C20H15BrN4O/c21-11-5-6-13-15(9-23-17(13)7-11)19-20(26)25-18(10-24-19)14-8-22-16-4-2-1-3-12(14)16/h1-9,18,22-23H,10H2,(H,25,26)/t18-/m0/s1
PJFQXMWISCKFCE-SFHVURJKSA-N
CSID:9570561, http://www.chemspider.com/Chemical-Structure.9570561.html (accessed 03:37, Jul 4, 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) = 4.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.14 (Adapted Stein & Brown method) Melting Pt (deg C): 269.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.98E-014 (Modified Grain method) Subcooled liquid VP: 1.94E-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): 0.02656 log Kow used: 4.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33543 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.99E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.030E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.57 (KowWin est) Log Kaw used: -16.389 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.959 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6535 Biowin2 (Non-Linear Model) : 0.1466 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1089 (months ) Biowin4 (Primary Survey Model) : 3.3121 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1222 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6776 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): 2.59E-009 Pa (1.94E-011 mm Hg) Log Koa (Koawin est ): 20.959 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.16E+003 Octanol/air (Koa) model: 2.23E+008 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 = 216.4322 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.593 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 : 2.771E+006 Log Koc: 6.443 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 = 2.822 (BCF = 664.4) log Kow used: 4.57 (estimated) Volatilization from Water: Henry LC: 9.99E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.183E+015 hours (4.928E+013 days) Half-Life from Model Lake : 1.29E+016 hours (5.376E+014 days) Removal In Wastewater Treatment: Total removal: 59.66 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.11 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 3.74e-007 1.19 1000 Water 7.51 1.44e+003 1000 Soil 83.8 2.88e+003 1000 Sediment 8.72 1.3e+004 0 Persistence Time: 3.13e+003 hr
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