Try beta.chemspider
- Charge
N,N,N-Trimethyl-3-oxo-2,5-diphenyl-4-penten-1-aminium
C[N+](C)(C)CC(c1ccccc1)C(=O)C=Cc2ccccc2
InChI=1S/C20H24NO/c1-21(2,3)16-19(18-12-8-5-9-13-18)20(22)15-14-17-10-6-4-7-11-17/h4-15,19H,16H2,1-3H3/q+1
UIEKWWJHJWKNES-UHFFFAOYSA-N
CSID:3405915, http://www.chemspider.com/Chemical-Structure.3405915.html (accessed 02:03, May 3, 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) = 0.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.47 (Adapted Stein & Brown method) Melting Pt (deg C): 232.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-011 (Modified Grain method) Subcooled liquid VP: 2.14E-009 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): 6042 log Kow used: 0.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.042798 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.11E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.951E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.40 (KowWin est) Log Kaw used: -15.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.937 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9251 Biowin2 (Non-Linear Model) : 0.9276 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4952 (weeks-months) Biowin4 (Primary Survey Model) : 3.3420 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0802 Biowin6 (MITI Non-Linear Model): 0.0533 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9526 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): 2.85E-007 Pa (2.14E-009 mm Hg) Log Koa (Koawin est ): 15.937 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.5 Octanol/air (Koa) model: 2.12E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.6793 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 103.5193 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.328 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.240 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.743E+004 Log Koc: 4.438 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: 0.40 (estimated) Volatilization from Water: Henry LC: 7.11E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.413E+014 hours (5.887E+012 days) Half-Life from Model Lake : 1.541E+015 hours (6.423E+013 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.23e-008 2.41 1000 Water 44.8 900 1000 Soil 55.1 1.8e+003 1000 Sediment 0.0881 8.1e+003 0 Persistence Time: 995 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight