Try beta.chemspider
- Charge
- Double-bond stereo
(E)-({5-[(E)-2-Carboxyvinyl]-6-oxabicyclo[3.1.0]hex-2-en-3-yl}imino)methanide
[H]/[C-]=N/C1=CC2C(C1)(O2)/C=C/C(=O)O
InChI=1S/C9H8NO3/c1-10-6-4-7-9(5-6,13-7)3-2-8(11)12/h1-4,7H,5H2,(H,11,12)/q-1/b3-2+
BUUCOHJDDQAACX-NSCUHMNNSA-N
CSID:4952840, http://www.chemspider.com/Chemical-Structure.4952840.html (accessed 04:49, May 26, 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) = 1.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 301.65 (Adapted Stein & Brown method) Melting Pt (deg C): 90.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000419 (Modified Grain method) Subcooled liquid VP: 0.00179 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): 8333 log Kow used: 1.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6450.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides-acid Schiff Bases-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.23E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.185E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.43 (KowWin est) Log Kaw used: -8.423 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.853 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2036 Biowin2 (Non-Linear Model) : 0.0172 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9470 (weeks ) Biowin4 (Primary Survey Model) : 3.8116 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5295 Biowin6 (MITI Non-Linear Model): 0.3547 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1562 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): 0.239 Pa (0.00179 mm Hg) Log Koa (Koawin est ): 9.853 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E-005 Octanol/air (Koa) model: 0.00175 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000454 Mackay model : 0.001 Octanol/air (Koa) model: 0.123 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.9563 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 78.6163 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.690 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.633 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 7.481250 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec [Trans-] Half-Life = 3.676 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 3.634 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000729 (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]: Total Ka (acid-catalyzed) at 25 deg C : 2.305E+004 L/mol-sec Ka Half-Life at pH 7: 5.012 minutes Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.43 (estimated) Volatilization from Water: Henry LC: 9.23E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.491E+006 hours (3.538E+005 days) Half-Life from Model Lake : 9.263E+007 hours (3.86E+006 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.00194 1.76 1000 Water 30.1 360 1000 Soil 69.8 720 1000 Sediment 0.0691 3.24e+003 0 Persistence Time: 641 hr
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