Try beta.chemspider
3-[4-(Benzyloxy)phenyl]-6,7,10-trimethyl-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-8-one
Cc1c(c(=O)oc2c1cc3c(c2C)OCN(C3)c4ccc(cc4)OCc5ccccc5)C
InChI=1S/C27H25NO4/c1-17-18(2)27(29)32-26-19(3)25-21(13-24(17)26)14-28(16-31-25)22-9-11-23(12-10-22)30-15-20-7-5-4-6-8-20/h4-13H,14-16H2,1-3H3
NAPSTGAUPMCDST-UHFFFAOYSA-N
CSID:1396777, http://www.chemspider.com/Chemical-Structure.1396777.html (accessed 04:23, May 8, 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) = 6.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.81 (Adapted Stein & Brown method) Melting Pt (deg C): 250.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.25E-013 (Modified Grain method) Subcooled liquid VP: 2.33E-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): 0.005203 log Kow used: 6.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0036038 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.52E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.919E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.56 (KowWin est) Log Kaw used: -8.733 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.293 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9595 Biowin2 (Non-Linear Model) : 0.9966 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9708 (months ) Biowin4 (Primary Survey Model) : 3.2625 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1225 Biowin6 (MITI Non-Linear Model): 0.0175 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1126 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): 3.11E-008 Pa (2.33E-010 mm Hg) Log Koa (Koawin est ): 15.293 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 96.6 Octanol/air (Koa) model: 482 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 = 245.4489 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.523 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min 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 : 1.773E+005 Log Koc: 5.249 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 = 4.348 (BCF = 2.227e+004) log Kow used: 6.56 (estimated) Volatilization from Water: Henry LC: 4.52E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.678E+007 hours (1.116E+006 days) Half-Life from Model Lake : 2.922E+008 hours (1.217E+007 days) Removal In Wastewater Treatment: Total removal: 93.51 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.74 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 0.00259 0.239 1000 Water 1.89 1.44e+003 1000 Soil 32.1 2.88e+003 1000 Sediment 66 1.3e+004 0 Persistence Time: 4.37e+003 hr
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