Try beta.chemspider
- Double-bond stereo
(2Z)-4-(4-Benzyl-1-piperazinyl)-3-hydroxy-2-(1-methyl-1H-benzimidazol-2-yl)-2-butenenitrile
Cn1c2ccccc2nc1/C(=C(/CN3CCN(CC3)Cc4ccccc4)\O)/C#N
InChI=1S/C23H25N5O/c1-26-21-10-6-5-9-20(21)25-23(26)19(15-24)22(29)17-28-13-11-27(12-14-28)16-18-7-3-2-4-8-18/h2-10,29H,11-14,16-17H2,1H3/b22-19-
SFRYIUXTTFRENX-QOCHGBHMSA-N
CSID:12251660, http://www.chemspider.com/Chemical-Structure.12251660.html (accessed 14:51, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.88 (Adapted Stein & Brown method) Melting Pt (deg C): 271.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.34E-017 (Modified Grain method) Subcooled liquid VP: 2.23E-014 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): 59.1 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 988.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Alcohols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.72E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.744E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -17.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.505 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7464 Biowin2 (Non-Linear Model) : 0.6506 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9329 (months ) Biowin4 (Primary Survey Model) : 2.7818 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2305 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3625 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): 2.97E-012 Pa (2.23E-014 mm Hg) Log Koa (Koawin est ): 19.505 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E+006 Octanol/air (Koa) model: 7.85E+006 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 = 248.6752 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.516 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.682500 E-17 cm3/molecule-sec Half-Life = 1.679 Days (at 7E11 mol/cm3) Half-Life = 40.299 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 : 1.572E+004 Log Koc: 4.197 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 = 0.677 (BCF = 4.749) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 4.72E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.442E+016 hours (1.017E+015 days) Half-Life from Model Lake : 2.664E+017 hours (1.11E+016 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 2.86e-005 1.01 1000 Water 27.9 1.44e+003 1000 Soil 72 2.88e+003 1000 Sediment 0.0885 1.3e+004 0 Persistence Time: 1.7e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight