Try beta.chemspider
- Double-bond stereo
- 1 of 2 defined stereocentres
(1aR,7E)-7-Ethylidene-1a,2,3,7-tetrahydrocyclopenta[b]oxireno[c]pyridine
C/C=C/1\C=CC2=NCC[C@@H]3C12O3
InChI=1S/C10H11NO/c1-2-7-3-4-8-10(7)9(12-10)5-6-11-8/h2-4,9H,5-6H2,1H3/b7-2+/t9-,10?/m1/s1
KQSFHAWSULOGRI-UYQGPELISA-N
CSID:16735636, http://www.chemspider.com/Chemical-Structure.16735636.html (accessed 23:58, May 9, 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) = 3.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 235.72 (Adapted Stein & Brown method) Melting Pt (deg C): 50.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0321 (Modified Grain method) Subcooled liquid VP: 0.0552 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): 102.7 log Kow used: 3.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 136.47 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Epoxides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.671E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.29 (KowWin est) Log Kaw used: -3.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.637 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1390 Biowin2 (Non-Linear Model) : 0.0116 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6199 (weeks-months) Biowin4 (Primary Survey Model) : 3.4505 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3695 Biowin6 (MITI Non-Linear Model): 0.1952 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2561 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): 7.36 Pa (0.0552 mm Hg) Log Koa (Koawin est ): 6.637 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.08E-007 Octanol/air (Koa) model: 1.06E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.47E-005 Mackay model : 3.26E-005 Octanol/air (Koa) model: 8.51E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.7168 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.663 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Fraction sorbed to airborne particulates (phi): 2.37E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 304.6 Log Koc: 2.484 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 5.910E+009 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 1.385E+009 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 0.001 seconds [cis-isomer] Ka Half-Life at pH 7: 0.005 seconds [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.837 (BCF = 68.67) log Kow used: 3.29 (estimated) Volatilization from Water: Henry LC: 1.1E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 69.09 hours (2.879 days) Half-Life from Model Lake : 860.5 hours (35.85 days) Removal In Wastewater Treatment: Total removal: 9.60 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.89 percent Total to Air: 0.57 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0526 1.06 1000 Water 17.9 900 1000 Soil 81.2 1.8e+003 1000 Sediment 0.793 8.1e+003 0 Persistence Time: 1.02e+003 hr
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