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N,N-Dimethyl-5-oxo-4,4-diphenyl-2-heptanaminium
CCC(=O)C(CC(C)[NH+](C)C)(c1ccccc1)c2ccccc2
InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/p+1
USSIQXCVUWKGNF-UHFFFAOYSA-O
CSID:10186656, http://www.chemspider.com/Chemical-Structure.10186656.html (accessed 15:51, Jun 14, 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) = 4.17 Log Kow (Exper. database match) = 3.93 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.44 (Adapted Stein & Brown method) Melting Pt (deg C): 134.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-006 (Modified Grain method) Subcooled liquid VP: 1.42E-005 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): 48.48 log Kow used: 3.93 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1988 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.97E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.407E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (exp database) Log Kaw used: -7.692 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.622 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4740 Biowin2 (Non-Linear Model) : 0.1010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0699 (months ) Biowin4 (Primary Survey Model) : 2.9474 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0240 Biowin6 (MITI Non-Linear Model): 0.0184 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9150 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): 0.00189 Pa (1.42E-005 mm Hg) Log Koa (Koawin est ): 11.622 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00158 Octanol/air (Koa) model: 0.103 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0541 Mackay model : 0.113 Octanol/air (Koa) model: 0.892 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.1914 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.220 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0833 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.279E+004 Log Koc: 4.862 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 = 2.326 (BCF = 211.9) log Kow used: 3.93 (expkow database) Volatilization from Water: Henry LC: 4.97E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.072E+006 hours (8.635E+004 days) Half-Life from Model Lake : 2.261E+007 hours (9.42E+005 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 0.00239 2.44 1000 Water 8.76 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.21 1.3e+004 0 Persistence Time: 2.84e+003 hr
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