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Amino({[2-ethyl-5-(methoxycarbonyl)-3-furyl]methyl}sulfanyl)methaniminium
CCc1c(cc(o1)C(=O)OC)CSC(=[NH2+])N
InChI=1S/C10H14N2O3S/c1-3-7-6(5-16-10(11)12)4-8(15-7)9(13)14-2/h4H,3,5H2,1-2H3,(H3,11,12)/p+1
QAFPYWPSOLEGOC-UHFFFAOYSA-O
CSID:4391034, http://www.chemspider.com/Chemical-Structure.4391034.html (accessed 14:56, Jun 16, 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) = 1.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.02 (Adapted Stein & Brown method) Melting Pt (deg C): 132.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.02E-006 (Modified Grain method) Subcooled liquid VP: 7.22E-005 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): 579.3 log Kow used: 1.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9184.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.313E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.94 (KowWin est) Log Kaw used: -10.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.064 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8610 Biowin2 (Non-Linear Model) : 0.9856 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7291 (weeks-months) Biowin4 (Primary Survey Model) : 3.6586 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2327 Biowin6 (MITI Non-Linear Model): 0.1078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6242 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): 0.00963 Pa (7.22E-005 mm Hg) Log Koa (Koawin est ): 12.064 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000312 Octanol/air (Koa) model: 0.284 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0111 Mackay model : 0.0243 Octanol/air (Koa) model: 0.958 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.4219 E-12 cm3/molecule-sec Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.197 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0177 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1660 Log Koc: 3.220 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.048E-001 L/mol-sec Kb Half-Life at pH 8: 76.574 days Kb Half-Life at pH 7: 2.096 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.791 (BCF = 6.178) log Kow used: 1.94 (estimated) Volatilization from Water: Henry LC: 1.84E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.953E+008 hours (2.064E+007 days) Half-Life from Model Lake : 5.403E+009 hours (2.251E+008 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.10 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 1.83e-005 4.39 1000 Water 24.1 900 1000 Soil 75.8 1.8e+003 1000 Sediment 0.0871 8.1e+003 0 Persistence Time: 1.39e+003 hr
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