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10-(1,3-Benzodioxol-5-yl)-5-(4-methoxyphenyl)-1,3-dimethyl-1,7,8,10-tetrahydro-2H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]oxazine-2,4(3H)-dione
Cn1c2c(c(n3c2C(OCC3)c4ccc5c(c4)OCO5)c6ccc(cc6)OC)c(=O)n(c1=O)C
InChI=1S/C25H23N3O6/c1-26-21-19(24(29)27(2)25(26)30)20(14-4-7-16(31-3)8-5-14)28-10-11-32-23(22(21)28)15-6-9-17-18(12-15)34-13-33-17/h4-9,12,23H,10-11,13H2,1-3H3
JNQHSVBSRQMCDW-UHFFFAOYSA-N
CSID:4094801, http://www.chemspider.com/Chemical-Structure.4094801.html (accessed 17:50, Jul 27, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.70 (Adapted Stein & Brown method) Melting Pt (deg C): 293.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.6E-016 (Modified Grain method) Subcooled liquid VP: 8.41E-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): 21.02 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.781 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.37E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.484E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -14.861 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.941 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3823 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0952 (months ) Biowin4 (Primary Survey Model) : 3.2298 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3590 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9256 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): 1.12E-010 Pa (8.41E-013 mm Hg) Log Koa (Koawin est ): 16.941 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.68E+004 Octanol/air (Koa) model: 2.14E+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 = 498.8312 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.438 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs 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 : 38.98 Log Koc: 1.591 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 = 0.903 (BCF = 8) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 3.37E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.732E+013 hours (1.555E+012 days) Half-Life from Model Lake : 4.071E+014 hours (1.696E+013 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 0.000521 0.436 1000 Water 21.7 1.44e+003 1000 Soil 78.2 2.88e+003 1000 Sediment 0.0946 1.3e+004 0 Persistence Time: 1.93e+003 hr
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