Try beta.chemspider
- Double-bond stereo
(3E,5E)-1-Isopropyl-3,5-bis[4-(4-morpholinyl)benzylidene]-4-piperidinone
CC(N1C/C(=C\c2ccc(cc2)N3CCOCC3)/C(=O)/C(=C/c4ccc(cc4)N5CCOCC5)/C1)C
InChI=1S/C30H37N3O3/c1-23(2)33-21-26(19-24-3-7-28(8-4-24)31-11-15-35-16-12-31)30(34)27(22-33)20-25-5-9-29(10-6-25)32-13-17-36-18-14-32/h3-10,19-20,23H,11-18,21-22H2,1-2H3/b26-19+,27-20+
VTQOPFDARXUZBB-VCNVVWDHSA-N
CSID:4861945, http://www.chemspider.com/Chemical-Structure.4861945.html (accessed 05:02, May 19, 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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.10 (Adapted Stein & Brown method) Melting Pt (deg C): 261.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-013 (Modified Grain method) Subcooled liquid VP: 5.76E-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): 2.227 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33.926 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.322E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -17.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.229 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7883 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3173 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2385 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6469 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -5.7305 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): 7.68E-009 Pa (5.76E-011 mm Hg) Log Koa (Koawin est ): 21.229 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 391 Octanol/air (Koa) model: 4.16E+008 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 = 512.2170 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.035 Min Ozone Reaction: OVERALL Ozone Rate Constant = 27.299999 E-17 cm3/molecule-sec Half-Life = 0.042 Days (at 7E11 mol/cm3) Half-Life = 1.007 Hrs 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 : 3.463E+004 Log Koc: 4.540 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 = 2.541 (BCF = 347.4) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 2.34E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.525E+015 hours (2.302E+014 days) Half-Life from Model Lake : 6.028E+016 hours (2.511E+015 days) Removal In Wastewater Treatment: Total removal: 40.46 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.06 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 1.07e-008 0.335 1000 Water 3.85 4.32e+003 1000 Soil 93.3 8.64e+003 1000 Sediment 2.85 3.89e+004 0 Persistence Time: 8.29e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight