Try beta.chemspider
2-(3'-Benzyl-2,4'-dioxo-3',4'-dihydro-1'H-spiro[indole-3,2'-quinazolin]-1(2H)-yl)-N,N-diethylacetamide
CCN(CC)C(=O)CN1c2ccccc2C3(C1=O)Nc4ccccc4C(=O)N3Cc5ccccc5
InChI=1S/C28H28N4O3/c1-3-30(4-2)25(33)19-31-24-17-11-9-15-22(24)28(27(31)35)29-23-16-10-8-14-21(23)26(34)32(28)18-20-12-6-5-7-13-20/h5-17,29H,3-4,18-19H2,1-2H3
GOBDVAUGDXEXKX-UHFFFAOYSA-N
CSID:3212538, http://www.chemspider.com/Chemical-Structure.3212538.html (accessed 08:46, Jun 5, 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) = 2.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 701.14 (Adapted Stein & Brown method) Melting Pt (deg C): 306.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-016 (Modified Grain method) Subcooled liquid VP: 1.56E-013 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): 16.28 log Kow used: 2.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2643 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.166E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.16 (KowWin est) Log Kaw used: -14.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.992 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8653 Biowin2 (Non-Linear Model) : 0.9307 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6760 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5311 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1918 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5905 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): 2.08E-011 Pa (1.56E-013 mm Hg) Log Koa (Koawin est ): 16.992 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.44E+005 Octanol/air (Koa) model: 2.41E+004 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 = 103.3222 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.242 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 : 2.096E+005 Log Koc: 5.321 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 = 0.963 (BCF = 9.176) log Kow used: 2.16 (estimated) Volatilization from Water: Henry LC: 3.6E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.52E+013 hours (1.467E+012 days) Half-Life from Model Lake : 3.84E+014 hours (1.6E+013 days) Removal In Wastewater Treatment: Total removal: 2.42 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.32 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 0.00183 2.48 1000 Water 19.3 4.32e+003 1000 Soil 80.6 8.64e+003 1000 Sediment 0.0973 3.89e+004 0 Persistence Time: 3.4e+003 hr
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