Try beta.chemspider
- Charge
- Double-bond stereo
2-[(1E,3E,5Z)-5-(1,3-Dihydro-2H-indol-2-ylidene)-1,3-pentadien-1-yl]-3H-indolium
c1ccc2c(c1)C/C(=C/C=C/C=C/C3=[NH+]c4ccccc4C3)/N2
InChI=1S/C21H18N2/c1(2-10-18-14-16-8-4-6-12-20(16)22-18)3-11-19-15-17-9-5-7-13-21(17)23-19/h1-13,22H,14-15H2/p+1/b2-1+,11-3+,18-10-
XCOAMOIMIQWFHR-NULMHQOPSA-O
CSID:13177026, http://www.chemspider.com/Chemical-Structure.13177026.html (accessed 05:51, Jun 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) = 6.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.33 (Adapted Stein & Brown method) Melting Pt (deg C): 186.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-008 (Modified Grain method) Subcooled liquid VP: 6.79E-007 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): 0.06631 log Kow used: 6.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.053736 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.46E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.230E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.18 (KowWin est) Log Kaw used: -5.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.641 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4811 Biowin2 (Non-Linear Model) : 0.1212 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2551 (weeks-months) Biowin4 (Primary Survey Model) : 3.1718 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3480 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8164 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): 9.05E-005 Pa (6.79E-007 mm Hg) Log Koa (Koawin est ): 11.641 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0331 Octanol/air (Koa) model: 0.107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.545 Mackay model : 0.726 Octanol/air (Koa) model: 0.896 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.6378 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.574 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.947500 E-17 cm3/molecule-sec Half-Life = 0.588 Days (at 7E11 mol/cm3) Half-Life = 14.123 Hrs Fraction sorbed to airborne particulates (phi): 0.635 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.608E+005 Log Koc: 5.557 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 = 4.058 (BCF = 1.143e+004) log Kow used: 6.18 (estimated) Volatilization from Water: Henry LC: 8.46E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.196E+004 hours (498.2 days) Half-Life from Model Lake : 1.306E+005 hours (5441 days) Removal In Wastewater Treatment: Total removal: 92.79 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.01 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 0.0181 1.06 1000 Water 3.39 900 1000 Soil 33.9 1.8e+003 1000 Sediment 62.7 8.1e+003 0 Persistence Time: 2.65e+003 hr
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