Try beta.chemspider
2-{[1-(3-Chlorobenzyl)-1H-pyrrol-2-yl]methylene}-N-(2-ethylphenyl)hydrazinecarbothioamide
CCc1ccccc1NC(=S)NN=Cc2cccn2Cc3cccc(c3)Cl
InChI=1S/C21H21ClN4S/c1-2-17-8-3-4-11-20(17)24-21(27)25-23-14-19-10-6-12-26(19)15-16-7-5-9-18(22)13-16/h3-14H,2,15H2,1H3,(H2,24,25,27)
JDVQNYZHHSHFCA-UHFFFAOYSA-N
CSID:3274366, http://www.chemspider.com/Chemical-Structure.3274366.html (accessed 05:13, Jul 8, 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) = 7.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.66 (Adapted Stein & Brown method) Melting Pt (deg C): 222.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.93E-011 (Modified Grain method) Subcooled liquid VP: 7.74E-009 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): 0.002941 log Kow used: 7.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00055043 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.92E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.053E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.07 (KowWin est) Log Kaw used: -8.616 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.686 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6410 Biowin2 (Non-Linear Model) : 0.2018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9863 (months ) Biowin4 (Primary Survey Model) : 3.2466 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3663 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3594 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): 1.03E-006 Pa (7.74E-009 mm Hg) Log Koa (Koawin est ): 15.686 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.91 Octanol/air (Koa) model: 1.19E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 266.9753 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.846 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.488E+005 Log Koc: 5.739 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 = 4.716 (BCF = 5.202e+004) log Kow used: 7.07 (estimated) Volatilization from Water: Henry LC: 5.92E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.97E+007 hours (8.21E+005 days) Half-Life from Model Lake : 2.15E+008 hours (8.956E+006 days) Removal In Wastewater Treatment: Total removal: 93.87 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.10 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 0.00665 0.961 1000 Water 1.46 1.44e+003 1000 Soil 34.5 2.88e+003 1000 Sediment 64 1.3e+004 0 Persistence Time: 4.99e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight