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- Double-bond stereo
(2Z)-2-(3-Bromo-4-hydroxy-5-methoxybenzylidene)hydrazinecarbothioamide
COc1cc(cc(c1O)Br)/C=N\N=C(\N)/S
InChI=1S/C9H10BrN3O2S/c1-15-7-3-5(2-6(10)8(7)14)4-12-13-9(11)16/h2-4,14H,1H3,(H3,11,13,16)/b12-4-
HEBLSLVQNCDJRA-QCDXTXTGSA-N
CSID:12250954, http://www.chemspider.com/Chemical-Structure.12250954.html (accessed 19:46, Jul 11, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.30 (Adapted Stein & Brown method) Melting Pt (deg C): 148.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.48E-008 (Modified Grain method) Subcooled liquid VP: 1.72E-006 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): 171.2 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7368.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.27E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.216E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -12.758 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7401 Biowin2 (Non-Linear Model) : 0.5420 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3893 (weeks-months) Biowin4 (Primary Survey Model) : 3.3722 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2406 Biowin6 (MITI Non-Linear Model): 0.0817 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8575 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): 0.000229 Pa (1.72E-006 mm Hg) Log Koa (Koawin est ): 14.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0131 Octanol/air (Koa) model: 194 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.321 Mackay model : 0.511 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.5192 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.635 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.416 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7342 Log Koc: 3.866 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 = 0.951 (BCF = 8.939) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 4.27E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.391E+011 hours (9.964E+009 days) Half-Life from Model Lake : 2.609E+012 hours (1.087E+011 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 6.12e-008 3.27 1000 Water 20.6 900 1000 Soil 79.3 1.8e+003 1000 Sediment 0.0951 8.1e+003 0 Persistence Time: 1.49e+003 hr
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