Try beta.chemspider
- 2 of 2 defined stereocentres
(4R,5S)-N-Benzyl-4,5-bis(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-amine
Fc1ccc(cc1)[C@H]4/N=C(/NCc2ccccc2)N[C@H]4c3ccc(F)cc3
InChI=1S/C22H19F2N3/c23-18-10-6-16(7-11-18)20-21(17-8-12-19(24)13-9-17)27-22(26-20)25-14-15-4-2-1-3-5-15/h1-13,20-21H,14H2,(H2,25,26,27)/t20-,21+
KDBAGIZNXWAXHE-OYRHEFFESA-N
CSID:9385752, http://www.chemspider.com/Chemical-Structure.9385752.html (accessed 03:20, Jul 4, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.21 (Adapted Stein & Brown method) Melting Pt (deg C): 229.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-011 (Modified Grain method) Subcooled liquid VP: 3.29E-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): 1.483 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.519 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.82E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.739E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -11.495 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.635 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9174 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6042 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3552 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3026 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1275 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): 4.39E-007 Pa (3.29E-009 mm Hg) Log Koa (Koawin est ): 15.635 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.84 Octanol/air (Koa) model: 1.06E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.1394 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.797 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.375E+007 Log Koc: 7.138 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 = 2.491 (BCF = 310.1) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 7.82E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.427E+010 hours (5.947E+008 days) Half-Life from Model Lake : 1.557E+011 hours (6.488E+009 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 5.29e-005 1.59 1000 Water 3.92 4.32e+003 1000 Soil 93.6 8.64e+003 1000 Sediment 2.43 3.89e+004 0 Persistence Time: 8.21e+003 hr
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