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2-(6-Nitro-1,3-benzodioxol-5-yl)-3-phenyl-2,3-dihydro-4(1H)-quinazolinone
c1ccc(cc1)N2C(Nc3ccccc3C2=O)c4cc5c(cc4[N+](=O)[O-])OCO5
InChI=1S/C21H15N3O5/c25-21-14-8-4-5-9-16(14)22-20(23(21)13-6-2-1-3-7-13)15-10-18-19(29-12-28-18)11-17(15)24(26)27/h1-11,20,22H,12H2
REXLDFGVCFKFPF-UHFFFAOYSA-N
CSID:2200366, http://www.chemspider.com/Chemical-Structure.2200366.html (accessed 00:37, Jul 6, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 584.99 (Adapted Stein & Brown method) Melting Pt (deg C): 252.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.08E-013 (Modified Grain method) Subcooled liquid VP: 1.81E-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): 3.484 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.040891 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.55E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.941E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -13.511 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.581 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6254 Biowin2 (Non-Linear Model) : 0.8861 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8857 (months ) Biowin4 (Primary Survey Model) : 3.4338 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1741 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7861 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): 2.41E-008 Pa (1.81E-010 mm Hg) Log Koa (Koawin est ): 16.581 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 124 Octanol/air (Koa) model: 9.35E+003 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 = 132.9786 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.965 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 : 9858 Log Koc: 3.994 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 = 1.662 (BCF = 45.93) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 7.55E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.53E+012 hours (6.376E+010 days) Half-Life from Model Lake : 1.669E+013 hours (6.955E+011 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 3.18e-005 1.93 1000 Water 10.4 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.308 1.3e+004 0 Persistence Time: 2.71e+003 hr
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