Try beta.chemspider
- Double-bond stereo
5-[(E)-2-(3-Chloro-1-benzothiophen-2-yl)vinyl]-3-methyl-4-nitro-1,2-oxazole
Cc1c(c(on1)/C=C/c2c(c3ccccc3s2)Cl)[N+](=O)[O-]
InChI=1S/C14H9ClN2O3S/c1-8-14(17(18)19)10(20-16-8)6-7-12-13(15)9-4-2-3-5-11(9)21-12/h2-7H,1H3/b7-6+
RRVSTDGMSYWQNN-VOTSOKGWSA-N
CSID:1230873, http://www.chemspider.com/Chemical-Structure.1230873.html (accessed 12:17, May 21, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.31 (Adapted Stein & Brown method) Melting Pt (deg C): 187.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-008 (Modified Grain method) Subcooled liquid VP: 6.42E-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): 0.3306 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33223 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.660E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -8.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.790 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1621 Biowin2 (Non-Linear Model) : 0.0041 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0393 (months ) Biowin4 (Primary Survey Model) : 3.0427 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3368 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6808 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): 8.56E-005 Pa (6.42E-007 mm Hg) Log Koa (Koawin est ): 12.790 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.035 Octanol/air (Koa) model: 1.51 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.559 Mackay model : 0.737 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.4184 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 86.0184 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.637 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.492 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.648 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.233E+005 Log Koc: 5.349 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 = 2.959 (BCF = 909.2) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 2.23E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.702E+006 hours (1.959E+005 days) Half-Life from Model Lake : 5.13E+007 hours (2.137E+006 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 0.00235 1.31 1000 Water 7.29 1.44e+003 1000 Soil 79.9 2.88e+003 1000 Sediment 12.8 1.3e+004 0 Persistence Time: 3.1e+003 hr
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