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N,N-Dimethyl(5-phenyl-2-thioxo-3(2H)-furanylidene)methanaminium
C[NH+](C)C=C1C=C(OC1=S)c2ccccc2
InChI=1S/C13H13NOS/c1-14(2)9-11-8-12(15-13(11)16)10-6-4-3-5-7-10/h3-9H,1-2H3/p+1
NHFINFWNFIOYBG-UHFFFAOYSA-O
CSID:3882092, http://www.chemspider.com/Chemical-Structure.3882092.html (accessed 14:01, Jun 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) = 1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 376.50 (Adapted Stein & Brown method) Melting Pt (deg C): 127.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.93E-006 (Modified Grain method) Subcooled liquid VP: 3.08E-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): 1.1e+004 log Kow used: 1.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1809.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.107E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.69 (KowWin est) Log Kaw used: -5.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.029 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5603 Biowin2 (Non-Linear Model) : 0.3319 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4552 (weeks-months) Biowin4 (Primary Survey Model) : 3.2309 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0066 Biowin6 (MITI Non-Linear Model): 0.0135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8039 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): 0.00411 Pa (3.08E-005 mm Hg) Log Koa (Koawin est ): 7.029 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000731 Octanol/air (Koa) model: 2.62E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0257 Mackay model : 0.0552 Octanol/air (Koa) model: 0.00021 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 273.1628 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.192 Min Ozone Reaction: OVERALL Ozone Rate Constant = 48.600002 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 33.956 Min Fraction sorbed to airborne particulates (phi): 0.0405 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 91.58 Log Koc: 1.962 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 = 0.601 (BCF = 3.991) log Kow used: 1.69 (estimated) Volatilization from Water: Henry LC: 1.12E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7952 hours (331.3 days) Half-Life from Model Lake : 8.688E+004 hours (3620 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0246 0.353 1000 Water 37.4 900 1000 Soil 62.4 1.8e+003 1000 Sediment 0.107 8.1e+003 0 Persistence Time: 720 hr
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