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2-{3,3-Dichloro-2-[(4-methylphenyl)sulfanyl]-1-nitro-2-propen-1-ylidene}imidazolidine
Cc1ccc(cc1)SC(=C(Cl)Cl)C(=C2NCCN2)[N+](=O)[O-]
InChI=1S/C13H13Cl2N3O2S/c1-8-2-4-9(5-3-8)21-11(12(14)15)10(18(19)20)13-16-6-7-17-13/h2-5,16-17H,6-7H2,1H3
PZAZUDAZSZHGCY-UHFFFAOYSA-N
CSID:2407270, http://www.chemspider.com/Chemical-Structure.2407270.html (accessed 00:47, Jul 7, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.19 (Adapted Stein & Brown method) Melting Pt (deg C): 191.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.52E-009 (Modified Grain method) Subcooled liquid VP: 3.65E-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): 92.31 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8699.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.218E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -9.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.185 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7223 Biowin2 (Non-Linear Model) : 0.0564 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0617 (months ) Biowin4 (Primary Survey Model) : 3.1650 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1354 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1678 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): 4.87E-005 Pa (3.65E-007 mm Hg) Log Koa (Koawin est ): 12.185 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0616 Octanol/air (Koa) model: 0.376 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.69 Mackay model : 0.831 Octanol/air (Koa) model: 0.968 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.4628 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.820 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.001656 E-17 cm3/molecule-sec Half-Life = 691.874 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.761 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.378E+004 Log Koc: 4.805 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 = 1.525 (BCF = 33.48) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 1.24E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.786E+007 hours (3.661E+006 days) Half-Life from Model Lake : 9.584E+008 hours (3.993E+007 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 0.000262 1.64 1000 Water 11.3 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.22 1.3e+004 0 Persistence Time: 2.62e+003 hr
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