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- Double-bond stereo
(2E)-N-Allyl-2-(3-bromo-4,5-diethoxybenzylidene)hydrazinecarbothioamide
CCOc1cc(cc(c1OCC)Br)/C=N/NC(=S)NCC=C
InChI=1S/C15H20BrN3O2S/c1-4-7-17-15(22)19-18-10-11-8-12(16)14(21-6-3)13(9-11)20-5-2/h4,8-10H,1,5-7H2,2-3H3,(H2,17,19,22)/b18-10+
DNLCFHBMKOZMGT-VCHYOVAHSA-N
CSID:5267928, http://www.chemspider.com/Chemical-Structure.5267928.html (accessed 17:29, Jul 9, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.32 (Adapted Stein & Brown method) Melting Pt (deg C): 183.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-008 (Modified Grain method) Subcooled liquid VP: 6.8E-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): 0.2893 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1745 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.671E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -8.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.815 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9273 Biowin2 (Non-Linear Model) : 0.9540 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0390 (months ) Biowin4 (Primary Survey Model) : 3.4965 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4211 Biowin6 (MITI Non-Linear Model): 0.1574 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1647 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): 9.07E-005 Pa (6.8E-007 mm Hg) Log Koa (Koawin est ): 12.815 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0331 Octanol/air (Koa) model: 1.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.544 Mackay model : 0.726 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.0535 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.632 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.635 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5728 Log Koc: 3.758 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 = 3.005 (BCF = 1012) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 2.42E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.755E+006 hours (1.981E+005 days) Half-Life from Model Lake : 5.187E+007 hours (2.161E+006 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 0.00237 1.2 1000 Water 7.12 1.44e+003 1000 Soil 78.6 2.88e+003 1000 Sediment 14.3 1.3e+004 0 Persistence Time: 3.13e+003 hr
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