Try beta.chemspider
- Double-bond stereo
2-[(E)-2-(3,4-Dimethoxyphenyl)vinyl]-5-{[2-(4-morpholinyl)ethyl]amino}-1,3-oxazole-4-carbonitrile
COc1ccc(cc1OC)/C=C/c2nc(c(o2)NCCN3CCOCC3)C#N
InChI=1S/C20H24N4O4/c1-25-17-5-3-15(13-18(17)26-2)4-6-19-23-16(14-21)20(28-19)22-7-8-24-9-11-27-12-10-24/h3-6,13,22H,7-12H2,1-2H3/b6-4+
JMJSHNXARCETGS-GQCTYLIASA-N
CSID:4674576, http://www.chemspider.com/Chemical-Structure.4674576.html (accessed 10:35, May 10, 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) = 1.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.95 (Adapted Stein & Brown method) Melting Pt (deg C): 214.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-010 (Modified Grain method) Subcooled liquid VP: 2.06E-008 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): 1273 log Kow used: 1.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1973.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.749E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.43 (KowWin est) Log Kaw used: -18.107 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.537 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3490 Biowin2 (Non-Linear Model) : 0.2955 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7526 (months ) Biowin4 (Primary Survey Model) : 2.9760 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0051 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4384 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): 2.75E-006 Pa (2.06E-008 mm Hg) Log Koa (Koawin est ): 19.537 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09 Octanol/air (Koa) model: 8.45E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 246.8343 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 254.4343 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.520 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.504 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2378 Log Koc: 3.376 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 = 0.400 (BCF = 2.513) log Kow used: 1.43 (estimated) Volatilization from Water: Henry LC: 1.91E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.01E+016 hours (2.504E+015 days) Half-Life from Model Lake : 6.557E+017 hours (2.732E+016 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 1.11e-011 0.704 1000 Water 36.1 1.44e+003 1000 Soil 63.8 2.88e+003 1000 Sediment 0.0893 1.3e+004 0 Persistence Time: 1.45e+003 hr
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