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5-({[4-(2-Methyl-2-propanyl)benzoyl]hydrazono}methyl)-2-furansulfonate
CC(C)(C)c1ccc(cc1)C(=O)NN=Cc2ccc(o2)S(=O)(=O)[O-]
InChI=1S/C16H18N2O5S/c1-16(2,3)12-6-4-11(5-7-12)15(19)18-17-10-13-8-9-14(23-13)24(20,21)22/h4-10H,1-3H3,(H,18,19)(H,20,21,22)/p-1
CFODDCFAFOBHKQ-UHFFFAOYSA-M
CSID:3019114, http://www.chemspider.com/Chemical-Structure.3019114.html (accessed 06:52, Jun 13, 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) = 0.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.74 (Adapted Stein & Brown method) Melting Pt (deg C): 238.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-014 (Modified Grain method) Subcooled liquid VP: 3.57E-012 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): 1045 log Kow used: 0.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2777e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.75E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.765E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.90 (KowWin est) Log Kaw used: -13.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.529 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1730 Biowin2 (Non-Linear Model) : 0.0089 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3549 (weeks-months) Biowin4 (Primary Survey Model) : 3.2104 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1997 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6532 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): 4.76E-010 Pa (3.57E-012 mm Hg) Log Koa (Koawin est ): 14.529 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.3E+003 Octanol/air (Koa) model: 83 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.5404 E-12 cm3/molecule-sec Half-Life = 0.329 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.944 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2041 Log Koc: 3.310 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 = 0.500 (BCF = 3.162) log Kow used: 0.90 (estimated) Volatilization from Water: Henry LC: 5.75E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.906E+012 hours (7.942E+010 days) Half-Life from Model Lake : 2.079E+013 hours (8.664E+011 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.00295 7.89 1000 Water 41.7 900 1000 Soil 58.2 1.8e+003 1000 Sediment 0.0864 8.1e+003 0 Persistence Time: 1.04e+003 hr
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