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2-[(2-Methyl-2-propanyl)amino]-2-oxoethyl 5-nitro-2-furoate
CC(C)(C)NC(=O)COC(=O)c1ccc(o1)[N+](=O)[O-]
InChI=1S/C11H14N2O6/c1-11(2,3)12-8(14)6-18-10(15)7-4-5-9(19-7)13(16)17/h4-5H,6H2,1-3H3,(H,12,14)
YHOHQRPDCVGSQA-UHFFFAOYSA-N
CSID:1803865, http://www.chemspider.com/Chemical-Structure.1803865.html (accessed 18:01, Jun 3, 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) = 1.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.07 (Adapted Stein & Brown method) Melting Pt (deg C): 172.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-007 (Modified Grain method) Subcooled liquid VP: 3.77E-006 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): 850.7 log Kow used: 1.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41695 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.55E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.681E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.10 (KowWin est) Log Kaw used: -10.511 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.611 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5142 Biowin2 (Non-Linear Model) : 0.8469 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3063 (weeks-months) Biowin4 (Primary Survey Model) : 3.6304 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3256 Biowin6 (MITI Non-Linear Model): 0.0384 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5118 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): 0.000503 Pa (3.77E-006 mm Hg) Log Koa (Koawin est ): 11.611 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00597 Octanol/air (Koa) model: 0.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.177 Mackay model : 0.323 Octanol/air (Koa) model: 0.889 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.2666 E-12 cm3/molecule-sec Half-Life = 1.294 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.527 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.25 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 232.6 Log Koc: 2.367 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.432E-001 L/mol-sec Kb Half-Life at pH 8: 32.982 days Kb Half-Life at pH 7: 329.824 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.148 (BCF = 1.406) log Kow used: 1.10 (estimated) Volatilization from Water: Henry LC: 7.55E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.275E+009 hours (5.312E+007 days) Half-Life from Model Lake : 1.391E+010 hours (5.795E+008 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 1.23e-005 31.1 1000 Water 39.4 900 1000 Soil 60.5 1.8e+003 1000 Sediment 0.0852 8.1e+003 0 Persistence Time: 1.07e+003 hr
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