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4,4'-(1,3-Dithian-2-ylidenemethylene)bis(N,N-dimethylaniline)
S1\C(SCCC1)=C(\c2ccc(N(C)C)cc2)c3ccc(N(C)C)cc3
InChI=1S/C21H26N2S2/c1-22(2)18-10-6-16(7-11-18)20(21-24-14-5-15-25-21)17-8-12-19(13-9-17)23(3)4/h6-13H,5,14-15H2,1-4H3
DAQIEVUMXNXJRY-UHFFFAOYSA-N
CSID:8865901, http://www.chemspider.com/Chemical-Structure.8865901.html (accessed 01:14, Apr 27, 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) = 5.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.53 (Adapted Stein & Brown method) Melting Pt (deg C): 197.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-009 (Modified Grain method) Subcooled liquid VP: 1.7E-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): 0.1252 log Kow used: 5.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1617 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.970E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.35 (KowWin est) Log Kaw used: -9.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.369 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1606 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8706 (months ) Biowin4 (Primary Survey Model) : 2.7371 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4334 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7554 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): 2.27E-005 Pa (1.7E-007 mm Hg) Log Koa (Koawin est ): 14.369 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.132 Octanol/air (Koa) model: 57.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.827 Mackay model : 0.914 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 337.7939 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.798 Min Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.772E+005 Log Koc: 5.761 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 = 3.420 (BCF = 2630) log Kow used: 5.35 (estimated) Volatilization from Water: Henry LC: 2.34E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.817E+007 hours (2.007E+006 days) Half-Life from Model Lake : 5.254E+008 hours (2.189E+007 days) Removal In Wastewater Treatment: Total removal: 86.07 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.34 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 0.000578 0.448 1000 Water 4.81 1.44e+003 1000 Soil 64.5 2.88e+003 1000 Sediment 30.7 1.3e+004 0 Persistence Time: 3.88e+003 hr
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