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2-Amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CC1(CC2=C(C(C(=C(O2)N)C#N)c3cc(c(c(c3)OC)O)[N+](=O)[O-])C(=O)C1)C
InChI=1S/C19H19N3O6/c1-19(2)6-12(23)16-14(7-19)28-18(21)10(8-20)15(16)9-4-11(22(25)26)17(24)13(5-9)27-3/h4-5,15,24H,6-7,21H2,1-3H3
LAJGUSLJKLHMGU-UHFFFAOYSA-N
CSID:2115882, http://www.chemspider.com/Chemical-Structure.2115882.html (accessed 02:00, Apr 30, 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) = 2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.26 (Adapted Stein & Brown method) Melting Pt (deg C): 240.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.82E-013 (Modified Grain method) Subcooled liquid VP: 8.12E-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): 25.57 log Kow used: 2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3861 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.575E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (KowWin est) Log Kaw used: -15.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.425 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4576 Biowin2 (Non-Linear Model) : 0.3368 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6494 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8824 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2815 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7946 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): 1.08E-008 Pa (8.12E-011 mm Hg) Log Koa (Koawin est ): 17.425 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 277 Octanol/air (Koa) model: 6.53E+004 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 = 5.5618 E-12 cm3/molecule-sec Half-Life = 1.923 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.077 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3096 Log Koc: 3.491 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 = 1.016 (BCF = 10.39) log Kow used: 2.23 (estimated) Volatilization from Water: Henry LC: 1.56E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.368E+013 hours (3.07E+012 days) Half-Life from Model Lake : 8.038E+014 hours (3.349E+013 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.42 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 1e-006 46.2 1000 Water 17.5 4.32e+003 1000 Soil 82.4 8.64e+003 1000 Sediment 0.0981 3.89e+004 0 Persistence Time: 3.71e+003 hr
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