- Double-bond stereo
(3Z)-3-Ethylidene-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
C/C=C\1/C(N2C(O1)CC2=O)C(=O)O
InChI=1S/C8H9NO4/c1-2-4-7(8(11)12)9-5(10)3-6(9)13-4/h2,6-7H,3H2,1H3,(H,11,12)/b4-2-
NANZRLBCRZGDHH-RQOWECAXSA-N
CSID:4947798, http://www.chemspider.com/Chemical-Structure.4947798.html (accessed 07:38, Apr 19, 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) = -0.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.85 (Adapted Stein & Brown method) Melting Pt (deg C): 135.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.23E-006 (Modified Grain method) Subcooled liquid VP: 8.13E-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): 1.649e+005 log Kow used: -0.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.47E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.106E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.58 (KowWin est) Log Kaw used: -9.738 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.158 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5958 Biowin2 (Non-Linear Model) : 0.5776 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0961 (weeks ) Biowin4 (Primary Survey Model) : 4.1647 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5277 Biowin6 (MITI Non-Linear Model): 0.3051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0035 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0108 Pa (8.13E-005 mm Hg) Log Koa (Koawin est ): 9.158 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000277 Octanol/air (Koa) model: 0.000353 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0099 Mackay model : 0.0217 Octanol/air (Koa) model: 0.0275 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.5944 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.814 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 36.968750 E-17 cm3/molecule-sec Half-Life = 0.031 Days (at 7E11 mol/cm3) Half-Life = 44.639 Min Fraction sorbed to airborne particulates (phi): 0.0158 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: -0.58 (estimated) Volatilization from Water: Henry LC: 4.47E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.773E+008 hours (7.386E+006 days) Half-Life from Model Lake : 1.934E+009 hours (8.058E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000106 0.511 1000 Water 38.9 360 1000 Soil 61.1 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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