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- Double-bond stereo
(2E)-2-(2,4-Dihydroxybenzylidene)-N-ethylhydrazinecarbothioamide
CCNC(=S)N/N=C/c1ccc(cc1O)O
InChI=1S/C10H13N3O2S/c1-2-11-10(16)13-12-6-7-3-4-8(14)5-9(7)15/h3-6,14-15H,2H2,1H3,(H2,11,13,16)/b12-6+
BOUUUWDFYPBCSM-WUXMJOGZSA-N
CSID:11044194, http://www.chemspider.com/Chemical-Structure.11044194.html (accessed 00:48, Jul 6, 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) = 2.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.04 (Adapted Stein & Brown method) Melting Pt (deg C): 166.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-008 (Modified Grain method) Subcooled liquid VP: 3.85E-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): 294 log Kow used: 2.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18646 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.424E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.98 (KowWin est) Log Kaw used: -13.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.335 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0754 Biowin2 (Non-Linear Model) : 0.9840 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7289 (weeks-months) Biowin4 (Primary Survey Model) : 3.7873 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3200 Biowin6 (MITI Non-Linear Model): 0.1903 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1229 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): 5.13E-005 Pa (3.85E-007 mm Hg) Log Koa (Koawin est ): 16.335 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0584 Octanol/air (Koa) model: 5.31E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.679 Mackay model : 0.824 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 337.0735 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.847 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.751 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2859 Log Koc: 3.456 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 = 1.594 (BCF = 39.28) log Kow used: 2.98 (estimated) Volatilization from Water: Henry LC: 1.08E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.386E+011 hours (3.494E+010 days) Half-Life from Model Lake : 9.148E+012 hours (3.812E+011 days) Removal In Wastewater Treatment: Total removal: 5.52 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.40 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 3.05e-008 0.762 1000 Water 12.9 900 1000 Soil 86.8 1.8e+003 1000 Sediment 0.281 8.1e+003 0 Persistence Time: 1.78e+003 hr
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