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[(E)-(6-Methyl-2-phenyl-4H-chromen-4-ylidene)amino]acetate
Cc1ccc2c(c1)/c(=N/CC(=O)[O-])/cc(o2)c3ccccc3
InChI=1S/C18H15NO3/c1-12-7-8-16-14(9-12)15(19-11-18(20)21)10-17(22-16)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,21)/p-1/b19-15+
IVTKUIJMJYIEBP-XDJHFCHBSA-M
CSID:1675500, http://www.chemspider.com/Chemical-Structure.1675500.html (accessed 06:16, Jul 1, 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) = 5.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.53 (Adapted Stein & Brown method) Melting Pt (deg C): 183.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-008 (Modified Grain method) Subcooled liquid VP: 5.66E-007 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): 0.8514 log Kow used: 5.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.40687 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.88E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.621E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.38 (KowWin est) Log Kaw used: -7.619 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.999 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9953 Biowin2 (Non-Linear Model) : 0.9839 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8046 (weeks ) Biowin4 (Primary Survey Model) : 3.8236 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3787 Biowin6 (MITI Non-Linear Model): 0.1470 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2363 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): 7.55E-005 Pa (5.66E-007 mm Hg) Log Koa (Koawin est ): 12.999 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0398 Octanol/air (Koa) model: 2.45 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.589 Mackay model : 0.761 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.7139 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.055 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.675 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7618 Log Koc: 3.882 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 = 0.750 (BCF = 5.623) log Kow used: 5.38 (estimated) Volatilization from Water: Henry LC: 5.88E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.705E+006 hours (7.106E+004 days) Half-Life from Model Lake : 1.86E+007 hours (7.752E+005 days) Removal In Wastewater Treatment: Total removal: 86.57 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.83 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 0.0177 1.17 1000 Water 11 360 1000 Soil 61.3 720 1000 Sediment 27.7 3.24e+003 0 Persistence Time: 923 hr
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