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- Double-bond stereo
Ethyl 3-[(2E)-2-(carbamoylhydrazono)propyl]-2-oxo-5-[(pentyloxy)methyl]tetrahydro-3-furancarboxylate
CCCCCOCC1CC(C(=O)O1)(C/C(=N/NC(=O)N)/C)C(=O)OCC
InChI=1S/C17H29N3O6/c1-4-6-7-8-24-11-13-10-17(15(22)26-13,14(21)25-5-2)9-12(3)19-20-16(18)23/h13H,4-11H2,1-3H3,(H3,18,20,23)/b19-12+
RSCVNKXOCMEVHO-XDHOZWIPSA-N
CSID:7906558, http://www.chemspider.com/Chemical-Structure.7906558.html (accessed 06:04, Apr 27, 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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.83 (Adapted Stein & Brown method) Melting Pt (deg C): 219.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.66E-011 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 116.3 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 341.31 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.85E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.059E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -13.703 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.573 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4962 Biowin2 (Non-Linear Model) : 0.9299 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7363 (weeks-months) Biowin4 (Primary Survey Model) : 3.8757 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7430 Biowin6 (MITI Non-Linear Model): 0.5396 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1332 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): 1.53E-006 Pa (1.15E-008 mm Hg) Log Koa (Koawin est ): 15.573 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96 Octanol/air (Koa) model: 918 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.9174 E-12 cm3/molecule-sec Half-Life = 0.358 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.290 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 243.5 Log Koc: 2.387 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 = 0.739 (BCF = 5.484) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 4.85E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.327E+012 hours (9.694E+010 days) Half-Life from Model Lake : 2.538E+013 hours (1.058E+012 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 5.47e-007 8.58 1000 Water 25.5 900 1000 Soil 74.4 1.8e+003 1000 Sediment 0.0855 8.1e+003 0 Persistence Time: 1.36e+003 hr
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