Try beta.chemspider
- Double-bond stereo
(1Z,2E)-N,N'-Diphenyl-1,2-di(2-thienyl)-1,2-ethanediimine
N(/c1ccccc1)=C(/c2sccc2)\C(=N/c3ccccc3)c4sccc4
InChI=1S/C22H16N2S2/c1-3-9-17(10-4-1)23-21(19-13-7-15-25-19)22(20-14-8-16-26-20)24-18-11-5-2-6-12-18/h1-16H/b23-21-,24-22+
KMUADTLHMWXQCD-MMUCEYJRSA-N
CSID:9156782, http://www.chemspider.com/Chemical-Structure.9156782.html (accessed 10:22, Jul 6, 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) = 7.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.86 (Adapted Stein & Brown method) Melting Pt (deg C): 202.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.47E-010 (Modified Grain method) Subcooled liquid VP: 2.61E-008 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): 0.004431 log Kow used: 7.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0024477 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.15E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.838E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.04 (KowWin est) Log Kaw used: -5.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.717 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8264 Biowin2 (Non-Linear Model) : 0.7887 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4200 (weeks-months) Biowin4 (Primary Survey Model) : 3.3201 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2646 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2544 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): 3.48E-006 Pa (2.61E-008 mm Hg) Log Koa (Koawin est ): 12.717 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.862 Octanol/air (Koa) model: 1.28 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.969 Mackay model : 0.986 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.2695 E-12 cm3/molecule-sec Half-Life = 0.231 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.774 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.034E+007 Log Koc: 7.482 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 = 4.761 (BCF = 5.763e+004) log Kow used: 7.04 (estimated) Volatilization from Water: Henry LC: 5.15E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.194E+004 hours (914.3 days) Half-Life from Model Lake : 2.396E+005 hours (9981 days) Removal In Wastewater Treatment: Total removal: 93.86 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 0.0631 5.55 1000 Water 2.05 900 1000 Soil 31.6 1.8e+003 1000 Sediment 66.3 8.1e+003 0 Persistence Time: 3.2e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight