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- Double-bond stereo
2-[(E)-{[2,6-Bis(phenylsulfanyl)-3-pyridinyl]imino}methyl]phenol
c1ccc(cc1)Sc2ccc(c(n2)Sc3ccccc3)/N=C/c4ccccc4O
InChI=1S/C24H18N2OS2/c27-22-14-8-7-9-18(22)17-25-21-15-16-23(28-19-10-3-1-4-11-19)26-24(21)29-20-12-5-2-6-13-20/h1-17,27H/b25-17+
AMMSDZQXKFYJCY-KOEQRZSOSA-N
CSID:18019765, http://www.chemspider.com/Chemical-Structure.18019765.html (accessed 06:15, Aug 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) = 6.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.14 (Adapted Stein & Brown method) Melting Pt (deg C): 247.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-013 (Modified Grain method) Subcooled liquid VP: 3.11E-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): 0.05529 log Kow used: 6.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0087678 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.88E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.184E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.13 (KowWin est) Log Kaw used: -10.551 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.681 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7676 Biowin2 (Non-Linear Model) : 0.4977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1693 (months ) Biowin4 (Primary Survey Model) : 3.2804 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3687 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5004 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): 4.15E-009 Pa (3.11E-011 mm Hg) Log Koa (Koawin est ): 16.681 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 723 Octanol/air (Koa) model: 1.18E+004 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 = 84.1968 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.524 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 3.266E+007 Log Koc: 7.514 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 = 4.018 (BCF = 1.043e+004) log Kow used: 6.13 (estimated) Volatilization from Water: Henry LC: 6.88E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.733E+009 hours (7.219E+007 days) Half-Life from Model Lake : 1.89E+010 hours (7.876E+008 days) Removal In Wastewater Treatment: Total removal: 92.64 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.86 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 0.0222 3.05 1000 Water 2.45 1.44e+003 1000 Soil 40.3 2.88e+003 1000 Sediment 57.3 1.3e+004 0 Persistence Time: 4.39e+003 hr
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