3-{[(7-Methoxy-2-oxo-2H-chromen-4-yl)methyl](methyl)amino}propanenitrile
CN(CCC#N)Cc1cc(=O)oc2c1ccc(c2)OC
InChI=1S/C15H16N2O3/c1-17(7-3-6-16)10-11-8-15(18)20-14-9-12(19-2)4-5-13(11)14/h4-5,8-9H,3,7,10H2,1-2H3
FMDMLXZPCLVWSQ-UHFFFAOYSA-N
CSID:3520425, http://www.chemspider.com/Chemical-Structure.3520425.html (accessed 02:12, Dec 9, 2023)
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) = 0.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.65 (Adapted Stein & Brown method) Melting Pt (deg C): 165.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.76E-008 (Modified Grain method) Subcooled liquid VP: 1.05E-006 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): 1.807e+004 log Kow used: 0.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4153.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.456E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.86 (KowWin est) Log Kaw used: -11.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.003 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0257 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3423 (weeks-months) Biowin4 (Primary Survey Model) : 3.4077 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6077 Biowin6 (MITI Non-Linear Model): 0.3879 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3299 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): 0.00014 Pa (1.05E-006 mm Hg) Log Koa (Koawin est ): 12.003 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0214 Octanol/air (Koa) model: 0.247 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.436 Mackay model : 0.632 Octanol/air (Koa) model: 0.952 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.3069 E-12 cm3/molecule-sec Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.027 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 Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 500.5 Log Koc: 2.699 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 = 0.500 (BCF = 3.162) log Kow used: 0.86 (estimated) Volatilization from Water: Henry LC: 1.76E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.49E+009 hours (2.287E+008 days) Half-Life from Model Lake : 5.989E+010 hours (2.495E+009 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 4.59e-006 1.35 1000 Water 42 900 1000 Soil 57.9 1.8e+003 1000 Sediment 0.0865 8.1e+003 0 Persistence Time: 1.03e+003 hr
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