Try beta.chemspider
Methyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CC1(CC2=C(C(C(=C(O2)N)C(=O)OC)c3ccc(cc3)Cl)C(=O)C1)C
InChI=1S/C19H20ClNO4/c1-19(2)8-12(22)15-13(9-19)25-17(21)16(18(23)24-3)14(15)10-4-6-11(20)7-5-10/h4-7,14H,8-9,21H2,1-3H3
ANTTUCZKNUXJJO-UHFFFAOYSA-N
CSID:3077380, http://www.chemspider.com/Chemical-Structure.3077380.html (accessed 16:24, May 4, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.59 (Adapted Stein & Brown method) Melting Pt (deg C): 194.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.17E-009 (Modified Grain method) Subcooled liquid VP: 2.53E-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): 61.79 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 429.62 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.18E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.213E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -9.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2511 Biowin2 (Non-Linear Model) : 0.0183 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0395 (months ) Biowin4 (Primary Survey Model) : 3.1787 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2695 Biowin6 (MITI Non-Linear Model): 0.0272 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1422 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): 3.37E-005 Pa (2.53E-007 mm Hg) Log Koa (Koawin est ): 12.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0889 Octanol/air (Koa) model: 2.02 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.763 Mackay model : 0.877 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.2532 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.860 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.224 Hrs Fraction sorbed to airborne particulates (phi): 0.82 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 824.1 Log Koc: 2.916 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.949 (BCF = 88.83) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 8.18E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.361E+008 hours (5.673E+006 days) Half-Life from Model Lake : 1.485E+009 hours (6.189E+007 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 0.000218 1.12 1000 Water 9.35 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.692 1.3e+004 0 Persistence Time: 2.8e+003 hr
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