Try beta.chemspider
6-(3,4-Dimethoxyphenyl)-7,9-dimethyl-11-phenyl-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9H)-dione
Cn1c2c(c(n-3c2C(Nc4c3cccc4)c5ccc(c(c5)OC)OC)c6ccccc6)c(=O)n(c1=O)C
InChI=1S/C29H26N4O4/c1-31-26-23(28(34)32(2)29(31)35)25(17-10-6-5-7-11-17)33-20-13-9-8-12-19(20)30-24(27(26)33)18-14-15-21(36-3)22(16-18)37-4/h5-16,24,30H,1-4H3
VTGQVTAAZZADRH-UHFFFAOYSA-N
CSID:20319085, http://www.chemspider.com/Chemical-Structure.20319085.html (accessed 02:01, May 10, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 736.79 (Adapted Stein & Brown method) Melting Pt (deg C): 323.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.37E-018 (Modified Grain method) Subcooled liquid VP: 1.71E-014 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): 0.0349 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0004279 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.09E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.374E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -20.430 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.220 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6703 Biowin2 (Non-Linear Model) : 0.5926 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8771 (months ) Biowin4 (Primary Survey Model) : 3.1850 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4359 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2979 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): 2.28E-012 Pa (1.71E-014 mm Hg) Log Koa (Koawin est ): 24.220 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E+006 Octanol/air (Koa) model: 4.07E+011 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 = 221.8164 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.579 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 4.1E+005 Log Koc: 5.613 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 = 2.219 (BCF = 165.4) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 9.09E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.432E+019 hours (5.968E+017 days) Half-Life from Model Lake : 1.563E+020 hours (6.511E+018 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 5.9e-008 1.16 1000 Water 8.76 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.56 1.3e+004 0 Persistence Time: 2.88e+003 hr
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