- Double-bond stereo
(2Z)-N-{[3-(5-Chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl}-3-(3-nitrophenyl)acrylamide
Cc1c(cccc1NC(=S)NC(=O)/C=C\c2cccc(c2)[N+](=O)[O-])c3nc4cc(ccc4o3)Cl
InChI=1S/C24H17ClN4O4S/c1-14-18(23-26-20-13-16(25)9-10-21(20)33-23)6-3-7-19(14)27-24(34)28-22(30)11-8-15-4-2-5-17(12-15)29(31)32/h2-13H,1H3,(H2,27,28,30,34)/b11-8-
MADNNFYKTIQPAU-FLIBITNWSA-N
CSID:1650920, http://www.chemspider.com/Chemical-Structure.1650920.html (accessed 02:28, Mar 29, 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) = 6.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 718.24 (Adapted Stein & Brown method) Melting Pt (deg C): 314.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.01E-017 (Modified Grain method) Subcooled liquid VP: 5.41E-014 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): 0.002197 log Kow used: 6.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.5587e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.886E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.05 (KowWin est) Log Kaw used: -17.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.114 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5004 Biowin2 (Non-Linear Model) : 0.0721 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5504 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2052 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5465 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3891 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): 7.21E-012 Pa (5.41E-014 mm Hg) Log Koa (Koawin est ): 23.114 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.16E+005 Octanol/air (Koa) model: 3.19E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.9938 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 123.6538 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.061 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.038 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.288E+005 Log Koc: 5.968 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 = 3.960 (BCF = 9119) log Kow used: 6.05 (estimated) Volatilization from Water: Henry LC: 2.11E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.161E+015 hours (2.567E+014 days) Half-Life from Model Lake : 6.721E+016 hours (2.8E+015 days) Removal In Wastewater Treatment: Total removal: 92.36 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.59 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 8.95e-006 1.96 1000 Water 1.14 4.32e+003 1000 Soil 59.9 8.64e+003 1000 Sediment 38.9 3.89e+004 0 Persistence Time: 1.31e+004 hr
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