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- Double-bond stereo
(E,E)-N,N'-1,3-Propanediylbis[1-(2-thienyl)methanimine]
c1csc(c1)/C=N/CCC/N=C/c2sccc2
InChI=1S/C13H14N2S2/c1-4-12(16-8-1)10-14-6-3-7-15-11-13-5-2-9-17-13/h1-2,4-5,8-11H,3,6-7H2/b14-10+,15-11+
COHJKDOGEBXGEO-WFYKWJGLSA-N
CSID:2818621, http://www.chemspider.com/Chemical-Structure.2818621.html (accessed 03:31, May 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.69 (Adapted Stein & Brown method) Melting Pt (deg C): 126.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.46E-006 (Modified Grain method) Subcooled liquid VP: 3.59E-005 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): 37.95 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22719 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.148E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -4.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.545 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6226 Biowin2 (Non-Linear Model) : 0.3280 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6193 (weeks-months) Biowin4 (Primary Survey Model) : 3.4692 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1096 Biowin6 (MITI Non-Linear Model): 0.0748 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4076 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): 0.00479 Pa (3.59E-005 mm Hg) Log Koa (Koawin est ): 7.545 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000627 Octanol/air (Koa) model: 8.61E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0221 Mackay model : 0.0477 Octanol/air (Koa) model: 0.000688 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.8099 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.430 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0349 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.307E+005 Log Koc: 5.116 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 = 1.757 (BCF = 57.21) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 1.08E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 879.8 hours (36.66 days) Half-Life from Model Lake : 9734 hours (405.6 days) Removal In Wastewater Treatment: Total removal: 7.73 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.207 4.86 1000 Water 18.7 900 1000 Soil 80.4 1.8e+003 1000 Sediment 0.656 8.1e+003 0 Persistence Time: 1.04e+003 hr
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