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N-(2-Ethoxyphenyl)-2-{3-[(4-methyl-2-nitrophenoxy)methyl]benzoyl}hydrazinecarbothioamide
CCOc1ccccc1NC(=S)NNC(=O)c2cccc(c2)COc3ccc(cc3[N+](=O)[O-])C
InChI=1S/C24H24N4O5S/c1-3-32-21-10-5-4-9-19(21)25-24(34)27-26-23(29)18-8-6-7-17(14-18)15-33-22-12-11-16(2)13-20(22)28(30)31/h4-14H,3,15H2,1-2H3,(H,26,29)(H2,25,27,34)
QLTOWJBZOAGEPU-UHFFFAOYSA-N
CSID:4050153, http://www.chemspider.com/Chemical-Structure.4050153.html (accessed 03:39, Apr 28, 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) = 5.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 683.10 (Adapted Stein & Brown method) Melting Pt (deg C): 298.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.25E-016 (Modified Grain method) Subcooled liquid VP: 4.72E-013 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): 0.01533 log Kow used: 5.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0028699 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.81E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.753E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.16 (KowWin est) Log Kaw used: -16.808 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.968 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7424 Biowin2 (Non-Linear Model) : 0.8087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7223 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3372 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6350 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0722 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): 6.29E-011 Pa (4.72E-013 mm Hg) Log Koa (Koawin est ): 21.968 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.77E+004 Octanol/air (Koa) model: 2.28E+009 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 = 122.8663 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.045 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.143E+004 Log Koc: 4.331 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 = 3.271 (BCF = 1865) log Kow used: 5.16 (estimated) Volatilization from Water: Henry LC: 3.81E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.369E+015 hours (1.404E+014 days) Half-Life from Model Lake : 3.675E+016 hours (1.531E+015 days) Removal In Wastewater Treatment: Total removal: 82.17 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.46 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 2.21e-006 2.09 1000 Water 2.62 4.32e+003 1000 Soil 79.4 8.64e+003 1000 Sediment 18 3.89e+004 0 Persistence Time: 9.91e+003 hr
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