Try beta.chemspider
- Charge
2,2-Diphenylethanaminium
c1ccc(cc1)C(C[NH3+])c2ccccc2
InChI=1S/C14H15N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11,15H2/p+1
RXMTUVIKZRXSSM-UHFFFAOYSA-O
CSID:3112420, http://www.chemspider.com/Chemical-Structure.3112420.html (accessed 19:58, May 15, 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) = -0.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.83 (Adapted Stein & Brown method) Melting Pt (deg C): 189.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.84E-009 (Modified Grain method) Subcooled liquid VP: 4.69E-007 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): 1.208e+005 log Kow used: -0.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1026 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.08E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.909E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.51 (KowWin est) Log Kaw used: -12.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9640 Biowin2 (Non-Linear Model) : 0.9875 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7301 (weeks-months) Biowin4 (Primary Survey Model) : 3.5029 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2348 Biowin6 (MITI Non-Linear Model): 0.2592 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1749 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): 6.25E-005 Pa (4.69E-007 mm Hg) Log Koa (Koawin est ): 12.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.048 Octanol/air (Koa) model: 0.305 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.634 Mackay model : 0.793 Octanol/air (Koa) model: 0.961 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.3221 E-12 cm3/molecule-sec Half-Life = 0.479 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.750 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.714 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.767E+004 Log Koc: 4.442 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: -0.51 (estimated) Volatilization from Water: Henry LC: 6.08E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.356E+011 hours (5.65E+009 days) Half-Life from Model Lake : 1.479E+012 hours (6.164E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 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 2.89e-007 11.5 1000 Water 46.2 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 975 hr
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