Try beta.chemspider
4-{[(3,5-Dimethylphenyl)amino]methyl}-6-hydroxy-7-phenyl-2H-chromen-2-one
Cc1cc(cc(c1)NCc2cc(=O)oc3c2cc(c(c3)c4ccccc4)O)C
InChI=1S/C24H21NO3/c1-15-8-16(2)10-19(9-15)25-14-18-11-24(27)28-23-13-20(22(26)12-21(18)23)17-6-4-3-5-7-17/h3-13,25-26H,14H2,1-2H3
AIFRPVKWQQABQV-UHFFFAOYSA-N
CSID:2706426, http://www.chemspider.com/Chemical-Structure.2706426.html (accessed 14:24, Jun 16, 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) = 5.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.86 (Adapted Stein & Brown method) Melting Pt (deg C): 245.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-013 (Modified Grain method) Subcooled liquid VP: 3.84E-011 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): 0.597 log Kow used: 5.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.55018 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.01E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.269E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (KowWin est) Log Kaw used: -12.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.840 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8644 Biowin2 (Non-Linear Model) : 0.9774 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3123 (weeks-months) Biowin4 (Primary Survey Model) : 3.3399 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0781 Biowin6 (MITI Non-Linear Model): 0.0146 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7164 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): 5.12E-009 Pa (3.84E-011 mm Hg) Log Koa (Koawin est ): 17.840 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 586 Octanol/air (Koa) model: 1.7E+005 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 = 239.5132 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.536 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 3.862E+005 Log Koc: 5.587 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 = 3.327 (BCF = 2121) log Kow used: 5.23 (estimated) Volatilization from Water: Henry LC: 6.01E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.878E+011 hours (7.823E+009 days) Half-Life from Model Lake : 2.048E+012 hours (8.534E+010 days) Removal In Wastewater Treatment: Total removal: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 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 0.0012 0.7 1000 Water 7.09 900 1000 Soil 66.5 1.8e+003 1000 Sediment 26.4 8.1e+003 0 Persistence Time: 2.37e+003 hr
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