Try beta.chemspider
7-Methyl-10-(4-methylbenzyl)-1,2,3,4,10,11-hexahydro-5H,9H-benzo[3,4]chromeno[6,7-e][1,3]oxazin-5-one
Cc1ccc(cc1)CN2Cc3cc4c5c(c(=O)oc4c(c3OC2)C)CCCC5
InChI=1S/C24H25NO3/c1-15-7-9-17(10-8-15)12-25-13-18-11-21-19-5-3-4-6-20(19)24(26)28-23(21)16(2)22(18)27-14-25/h7-11H,3-6,12-14H2,1-2H3
RZOGTNRWBNERTC-UHFFFAOYSA-N
CSID:1388085, http://www.chemspider.com/Chemical-Structure.1388085.html (accessed 07:23, May 22, 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) = 5.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.81 (Adapted Stein & Brown method) Melting Pt (deg C): 224.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.4E-011 (Modified Grain method) Subcooled liquid VP: 6.07E-009 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): 0.5784 log Kow used: 5.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16183 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.758E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.72 (KowWin est) Log Kaw used: -7.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7790 Biowin2 (Non-Linear Model) : 0.9496 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0470 (months ) Biowin4 (Primary Survey Model) : 3.1870 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1605 Biowin6 (MITI Non-Linear Model): 0.0378 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7243 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): 8.09E-007 Pa (6.07E-009 mm Hg) Log Koa (Koawin est ): 13.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.71 Octanol/air (Koa) model: 11.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 265.5110 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.005 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.246E+005 Log Koc: 5.351 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 = 3.703 (BCF = 5042) log Kow used: 5.72 (estimated) Volatilization from Water: Henry LC: 2.8E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.052E+006 hours (1.688E+005 days) Half-Life from Model Lake : 4.42E+007 hours (1.842E+006 days) Removal In Wastewater Treatment: Total removal: 90.50 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.74 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 0.000367 0.0252 1000 Water 4.2 1.44e+003 1000 Soil 42.2 2.88e+003 1000 Sediment 53.6 1.3e+004 0 Persistence Time: 3.29e+003 hr
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