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4-[(Dibutylamino)methyl]-3-hydroxy-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
CCCCN(CCCC)Cc1c(ccc2c1oc(=O)c3c2CCCC3)O
InChI=1S/C22H31NO3/c1-3-5-13-23(14-6-4-2)15-19-20(24)12-11-17-16-9-7-8-10-18(16)22(25)26-21(17)19/h11-12,24H,3-10,13-15H2,1-2H3
USEDWUWLBWNBGR-UHFFFAOYSA-N
CSID:4611592, http://www.chemspider.com/Chemical-Structure.4611592.html (accessed 05:43, Jun 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) = 5.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.50 (Adapted Stein & Brown method) Melting Pt (deg C): 212.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.74E-011 (Modified Grain method) Subcooled liquid VP: 3.68E-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): 5.776 log Kow used: 5.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1831 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.13E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.046E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.35 (KowWin est) Log Kaw used: -9.773 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.123 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8789 Biowin2 (Non-Linear Model) : 0.9877 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9476 (weeks ) Biowin4 (Primary Survey Model) : 3.8507 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3087 Biowin6 (MITI Non-Linear Model): 0.1169 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3031 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): 4.91E-007 Pa (3.68E-009 mm Hg) Log Koa (Koawin est ): 15.123 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.11 Octanol/air (Koa) model: 326 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 256.1458 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.501 Hrs 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.102E+005 Log Koc: 5.492 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 = 3.423 (BCF = 2650) log Kow used: 5.35 (estimated) Volatilization from Water: Henry LC: 4.13E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.68E+008 hours (1.117E+007 days) Half-Life from Model Lake : 2.924E+009 hours (1.218E+008 days) Removal In Wastewater Treatment: Total removal: 86.07 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.34 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 0.00165 0.0252 1000 Water 14 360 1000 Soil 52.9 720 1000 Sediment 33.1 3.24e+003 0 Persistence Time: 690 hr
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