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- Double-bond stereo
(2E)-3-[3-(Adamantan-1-yl)-1-phenyl-1H-pyrazol-4-yl]-2-(1H-benzimidazol-2-yl)acrylonitrile
c1ccc(cc1)n2cc(c(n2)C34CC5CC(C3)CC(C5)C4)/C=C(\C#N)/c6[nH]c7ccccc7n6
InChI=1S/C29H27N5/c30-17-22(28-31-25-8-4-5-9-26(25)32-28)13-23-18-34(24-6-2-1-3-7-24)33-27(23)29-14-19-10-20(15-29)12-21(11-19)16-29/h1-9,13,18-21H,10-12,14-16H2,(H,31,32)/b22-13+
BZVPQBBPVXNPNV-LPYMAVHISA-N
CSID:12277088, http://www.chemspider.com/Chemical-Structure.12277088.html (accessed 21:36, Jun 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) = 6.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 700.45 (Adapted Stein & Brown method) Melting Pt (deg C): 306.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-016 (Modified Grain method) Subcooled liquid VP: 1.62E-013 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): 0.003684 log Kow used: 6.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0021626 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.66E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.830E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.29 (KowWin est) Log Kaw used: -14.636 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.926 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7866 Biowin2 (Non-Linear Model) : 0.8024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9420 (months ) Biowin4 (Primary Survey Model) : 2.9911 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2301 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9095 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): 2.16E-011 Pa (1.62E-013 mm Hg) Log Koa (Koawin est ): 20.926 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.39E+005 Octanol/air (Koa) model: 2.07E+008 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 = 111.0489 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.156 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.260000 E-17 cm3/molecule-sec Half-Life = 0.910 Days (at 7E11 mol/cm3) Half-Life = 21.829 Hrs 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 : 6.985E+006 Log Koc: 6.844 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 = 4.142 (BCF = 1.385e+004) log Kow used: 6.29 (estimated) Volatilization from Water: Henry LC: 5.66E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.184E+013 hours (9.098E+011 days) Half-Life from Model Lake : 2.382E+014 hours (9.925E+012 days) Removal In Wastewater Treatment: Total removal: 93.06 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.29 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 0.00164 2.09 1000 Water 1.87 1.44e+003 1000 Soil 45.8 2.88e+003 1000 Sediment 52.3 1.3e+004 0 Persistence Time: 5.49e+003 hr
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