Try beta.chemspider
- Double-bond stereo
(2Z)-(1-Allyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)(1H-benzimidazol-2-yl)acetonitrile
C=CCN1c2ccccc2/C(=C(\C#N)/c3[nH]c4ccccc4n3)/C1=O
InChI=1S/C20H14N4O/c1-2-11-24-17-10-6-3-7-13(17)18(20(24)25)14(12-21)19-22-15-8-4-5-9-16(15)23-19/h2-10H,1,11H2,(H,22,23)/b18-14-
VHHGRGHENVCONF-JXAWBTAJSA-N
CSID:4453111, http://www.chemspider.com/Chemical-Structure.4453111.html (accessed 11:02, May 16, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.98 (Adapted Stein & Brown method) Melting Pt (deg C): 268.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.66E-014 (Modified Grain method) Subcooled liquid VP: 2.21E-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): 78.65 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 70.079 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Acrylamides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.544E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -14.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.386 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1093 Biowin2 (Non-Linear Model) : 0.9967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3414 (weeks-months) Biowin4 (Primary Survey Model) : 3.5171 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0732 Biowin6 (MITI Non-Linear Model): 0.0134 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6898 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): 2.95E-009 Pa (2.21E-011 mm Hg) Log Koa (Koawin est ): 16.386 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02E+003 Octanol/air (Koa) model: 5.97E+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 = 81.8085 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.569 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.460000 E-17 cm3/molecule-sec Half-Life = 0.466 Days (at 7E11 mol/cm3) Half-Life = 11.180 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 : 5399 Log Koc: 3.732 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 = 0.899 (BCF = 7.919) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 1.21E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.741E+012 hours (3.642E+011 days) Half-Life from Model Lake : 9.536E+013 hours (3.973E+012 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 8.49e-005 2.45 1000 Water 21.6 900 1000 Soil 78.3 1.8e+003 1000 Sediment 0.0921 8.1e+003 0 Persistence Time: 1.46e+003 hr
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