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- Double-bond stereo
(2E)-2-(3,5-Dibromo-2-hydroxybenzylidene)-N-(3-methoxypropyl)hydrazinecarbothioamide
COCCCNC(=S)N/N=C/c1cc(cc(c1O)Br)Br
InChI=1S/C12H15Br2N3O2S/c1-19-4-2-3-15-12(20)17-16-7-8-5-9(13)6-10(14)11(8)18/h5-7,18H,2-4H2,1H3,(H2,15,17,20)/b16-7+
SLJDJXMPZZUDJL-FRKPEAEDSA-N
CSID:18005635, http://www.chemspider.com/Chemical-Structure.18005635.html (accessed 07:12, Jun 18, 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) = 4.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.87 (Adapted Stein & Brown method) Melting Pt (deg C): 195.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.51E-010 (Modified Grain method) Subcooled liquid VP: 3.44E-008 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): 0.4668 log Kow used: 4.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 262.09 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.603E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.97 (KowWin est) Log Kaw used: -11.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.952 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3031 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9812 (months ) Biowin4 (Primary Survey Model) : 3.1627 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1286 Biowin6 (MITI Non-Linear Model): 0.0250 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0677 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): 4.59E-006 Pa (3.44E-008 mm Hg) Log Koa (Koawin est ): 16.952 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.654 Octanol/air (Koa) model: 2.2E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.8843 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.845 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1614 Log Koc: 3.208 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 = 2.723 (BCF = 528.8) log Kow used: 4.97 (estimated) Volatilization from Water: Henry LC: 2.55E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.734E+010 hours (1.973E+009 days) Half-Life from Model Lake : 5.164E+011 hours (2.152E+010 days) Removal In Wastewater Treatment: Total removal: 76.73 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.06 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 3.46e-006 1.69 1000 Water 6.27 1.44e+003 1000 Soil 75.8 2.88e+003 1000 Sediment 17.9 1.3e+004 0 Persistence Time: 3.47e+003 hr
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