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N-[4-(2-Amino-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)phenyl]acetamide
CC(=O)Nc1ccc(cc1)C2C(=C(OC3=C2C(=O)CC(C3)(C)C)N)C#N
InChI=1S/C20H21N3O3/c1-11(24)23-13-6-4-12(5-7-13)17-14(10-21)19(22)26-16-9-20(2,3)8-15(25)18(16)17/h4-7,17H,8-9,22H2,1-3H3,(H,23,24)
MQPLIWSJVREFDY-UHFFFAOYSA-N
CSID:2116455, http://www.chemspider.com/Chemical-Structure.2116455.html (accessed 16:26, May 9, 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) = 1.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.53 (Adapted Stein & Brown method) Melting Pt (deg C): 242.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.7E-012 (Modified Grain method) Subcooled liquid VP: 6.15E-010 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): 143.2 log Kow used: 1.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6984 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.718E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.60 (KowWin est) Log Kaw used: -17.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.621 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7412 Biowin2 (Non-Linear Model) : 0.8639 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8416 (months ) Biowin4 (Primary Survey Model) : 3.1284 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1092 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5980 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): 8.2E-008 Pa (6.15E-010 mm Hg) Log Koa (Koawin est ): 18.621 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 36.6 Octanol/air (Koa) model: 1.03E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.3173 E-12 cm3/molecule-sec Half-Life = 0.945 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.341 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3080 Log Koc: 3.489 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 = 0.529 (BCF = 3.378) log Kow used: 1.60 (estimated) Volatilization from Water: Henry LC: 2.33E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.71E+015 hours (1.963E+014 days) Half-Life from Model Lake : 5.139E+016 hours (2.141E+015 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 4.78e-009 22.7 1000 Water 32.4 1.44e+003 1000 Soil 67.5 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.56e+003 hr
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