Try beta.chemspider
5,5''-Dimethyl-4,4''-diphenyl-2,2':6',2''-terpyridine
Cc1cnc(cc1c2ccccc2)c3cccc(n3)c4cc(c(cn4)C)c5ccccc5
InChI=1S/C29H23N3/c1-20-18-30-28(16-24(20)22-10-5-3-6-11-22)26-14-9-15-27(32-26)29-17-25(21(2)19-31-29)23-12-7-4-8-13-23/h3-19H,1-2H3
SHADASKBFUIUMN-UHFFFAOYSA-N
CSID:9168545, http://www.chemspider.com/Chemical-Structure.9168545.html (accessed 12:07, Apr 24, 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) = 6.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.95 (Adapted Stein & Brown method) Melting Pt (deg C): 268.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.03E-014 (Modified Grain method) Subcooled liquid VP: 2.35E-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): 0.006086 log Kow used: 6.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00010952 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.11E-016 atm-m3/mole Group Method: 3.46E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.497E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.58 (KowWin est) Log Kaw used: -13.680 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.260 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4525 Biowin2 (Non-Linear Model) : 0.0463 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5371 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0676 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3960 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8298 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): 3.13E-009 Pa (2.35E-011 mm Hg) Log Koa (Koawin est ): 20.260 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 957 Octanol/air (Koa) model: 4.47E+007 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 = 10.9011 E-12 cm3/molecule-sec Half-Life = 0.981 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.774 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 7.31E+006 Log Koc: 6.864 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 = 4.365 (BCF = 2.318e+004) log Kow used: 6.58 (estimated) Volatilization from Water: Henry LC: 3.46E-016 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.441E+012 hours (1.434E+011 days) Half-Life from Model Lake : 3.754E+013 hours (1.564E+012 days) Removal In Wastewater Treatment: Total removal: 93.54 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.76 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 2.32e-005 23.5 1000 Water 0.771 4.32e+003 1000 Soil 55.1 8.64e+003 1000 Sediment 44.2 3.89e+004 0 Persistence Time: 1.43e+004 hr
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