Try beta.chemspider
1'-[(2,6-Dichlorophenyl)acetyl]-5',6',7',8'-tetrahydro-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one
c1cc(c(c(c1)Cl)CC(=O)N2C3=C(CCCC3)C(=O)NC24CCCCC4)Cl
InChI=1S/C21H24Cl2N2O2/c22-16-8-6-9-17(23)15(16)13-19(26)25-18-10-3-2-7-14(18)20(27)24-21(25)11-4-1-5-12-21/h6,8-9H,1-5,7,10-13H2,(H,24,27)
SYDFJROJITYLTA-UHFFFAOYSA-N
CSID:4028847, http://www.chemspider.com/Chemical-Structure.4028847.html (accessed 10:02, Apr 23, 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) = 5.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.23 (Adapted Stein & Brown method) Melting Pt (deg C): 244.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-012 (Modified Grain method) Subcooled liquid VP: 4.65E-010 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): 0.04954 log Kow used: 5.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7629 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.07E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.077E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.56 (KowWin est) Log Kaw used: -7.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.243 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4798 Biowin2 (Non-Linear Model) : 0.0711 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4904 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1183 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0200 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9266 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): 6.2E-008 Pa (4.65E-010 mm Hg) Log Koa (Koawin est ): 13.243 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 48.4 Octanol/air (Koa) model: 4.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.6650 E-12 cm3/molecule-sec Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.226 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 3.544E+005 Log Koc: 5.549 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 = 3.579 (BCF = 3791) log Kow used: 5.56 (estimated) Volatilization from Water: Henry LC: 5.07E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.331E+006 hours (9.711E+004 days) Half-Life from Model Lake : 2.543E+007 hours (1.059E+006 days) Removal In Wastewater Treatment: Total removal: 88.99 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.24 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 0.0114 2.03 1000 Water 2.53 4.32e+003 1000 Soil 58.4 8.64e+003 1000 Sediment 39.1 3.89e+004 0 Persistence Time: 7.63e+003 hr
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