Try beta.chemspider
- 2 of 2 defined stereocentres
(4R,5S)-2-(2,2-Diphenylethyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole
C1=CC=C(C=C1)[C@H]2[C@H](N=C(N2)CC(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5
InChI=1S/C29H26N2/c1-5-13-22(14-6-1)26(23-15-7-2-8-16-23)21-27-30-28(24-17-9-3-10-18-24)29(31-27)25-19-11-4-12-20-25/h1-20,26,28-29H,21H2,(H,30,31)/t28-,29+
XHAIXIPFFWBCDE-ISILISOKSA-N
CSID:9447316, http://www.chemspider.com/Chemical-Structure.9447316.html (accessed 22:24, Jul 5, 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) = 7.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.63 (Adapted Stein & Brown method) Melting Pt (deg C): 263.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-013 (Modified Grain method) Subcooled liquid VP: 4.39E-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): 0.002017 log Kow used: 7.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.678e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.62E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.836E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.22 (KowWin est) Log Kaw used: -8.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.050 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1229 Biowin2 (Non-Linear Model) : 0.9937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3228 (weeks-months) Biowin4 (Primary Survey Model) : 3.2180 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3009 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1890 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): 5.85E-009 Pa (4.39E-011 mm Hg) Log Koa (Koawin est ): 16.050 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 513 Octanol/air (Koa) model: 2.75E+003 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 = 101.0328 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.270 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.58E+008 Log Koc: 8.554 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 = 4.509 (BCF = 3.23e+004) log Kow used: 7.22 (estimated) Volatilization from Water: Henry LC: 3.62E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.245E+007 hours (1.352E+006 days) Half-Life from Model Lake : 3.54E+008 hours (1.475E+007 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 0.0337 2.54 1000 Water 2.01 900 1000 Soil 30.1 1.8e+003 1000 Sediment 67.9 8.1e+003 0 Persistence Time: 3.14e+003 hr
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