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1-Isopropyl-4-(4-isopropylphenyl)-6-(2-propyn-1-yloxy)-2(1H)-quinazolinone
CC(C)C1=CC=C(C=C1)C2=NC(=O)N(C3=C2C=C(C=C3)OCC#C)C(C)C
InChI=1S/C23H24N2O2/c1-6-13-27-19-11-12-21-20(14-19)22(24-23(26)25(21)16(4)5)18-9-7-17(8-10-18)15(2)3/h1,7-12,14-16H,13H2,2-5H3
RXVZJHDMMKTKDR-UHFFFAOYSA-N
CSID:8284704, http://www.chemspider.com/Chemical-Structure.8284704.html (accessed 01:48, Apr 26, 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) = 4.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.06 (Adapted Stein & Brown method) Melting Pt (deg C): 201.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-009 (Modified Grain method) Subcooled liquid VP: 1.04E-007 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): 1.332 log Kow used: 4.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.46E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.021E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.22 (KowWin est) Log Kaw used: -6.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.069 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7625 Biowin2 (Non-Linear Model) : 0.6716 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2696 (weeks-months) Biowin4 (Primary Survey Model) : 3.3363 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1168 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1934 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-005 Pa (1.04E-007 mm Hg) Log Koa (Koawin est ): 11.069 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.216 Octanol/air (Koa) model: 0.0288 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.887 Mackay model : 0.945 Octanol/air (Koa) model: 0.697 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.5935 E-12 cm3/molecule-sec Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.395 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.916 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.867E+005 Log Koc: 5.948 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 = 2.550 (BCF = 354.5) log Kow used: 4.22 (estimated) Volatilization from Water: Henry LC: 3.46E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.213E+005 hours (1.339E+004 days) Half-Life from Model Lake : 3.505E+006 hours (1.46E+005 days) Removal In Wastewater Treatment: Total removal: 40.99 percent Total biodegradation: 0.41 percent Total sludge adsorption: 40.58 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 0.0989 4.79 1000 Water 13.6 900 1000 Soil 80.9 1.8e+003 1000 Sediment 5.37 8.1e+003 0 Persistence Time: 1.41e+003 hr
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