Try beta.chemspider
2,3-Dimethoxy-6,6-dimethyl-5,6-dihydrobenzo[7,8]indolizino[2,3-b]quinoxaline
CC1(Cc2cc(c(cc2-c3n1c4c(c3)nc5ccccc5n4)OC)OC)C
InChI=1S/C22H21N3O2/c1-22(2)12-13-9-19(26-3)20(27-4)10-14(13)18-11-17-21(25(18)22)24-16-8-6-5-7-15(16)23-17/h5-11H,12H2,1-4H3
HIXSPVQXXDULHS-UHFFFAOYSA-N
CSID:940285, http://www.chemspider.com/Chemical-Structure.940285.html (accessed 08:37, Apr 25, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.61 (Adapted Stein & Brown method) Melting Pt (deg C): 220.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.51E-011 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 0.06807 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17738 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.913E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -11.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.467 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7110 Biowin2 (Non-Linear Model) : 0.7782 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0017 (months ) Biowin4 (Primary Survey Model) : 3.2614 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1044 Biowin6 (MITI Non-Linear Model): 0.0178 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2502 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): 1.39E-006 Pa (1.04E-008 mm Hg) Log Koa (Koawin est ): 15.467 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16 Octanol/air (Koa) model: 719 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.0017 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.146 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.957E+005 Log Koc: 5.292 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 = 2.719 (BCF = 523.6) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 2.3E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.826E+009 hours (2.011E+008 days) Half-Life from Model Lake : 5.265E+010 hours (2.194E+009 days) Removal In Wastewater Treatment: Total removal: 52.84 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.34 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 0.000127 2.29 1000 Water 7.81 1.44e+003 1000 Soil 85.5 2.88e+003 1000 Sediment 6.71 1.3e+004 0 Persistence Time: 3.06e+003 hr
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