Try beta.chemspider
- 4 of 4 defined stereocentres
(3bR,4aS,7bR,8aS)-1-Nitro-3b,4a,7b,8a-tetrahydrooxireno[9,10]pyreno[4,5-b]oxirene
c1cc2c-3c(c1)[C@@H]4[C@@H](O4)c5c3c(ccc5[N+](=O)[O-])[C@@H]6[C@H]2O6
InChI=1S/C16H9NO4/c18-17(19)9-5-4-8-11-10-6(13-14(8)20-13)2-1-3-7(10)15-16(21-15)12(9)11/h1-5,13-16H/t13-,14+,15+,16-/m0/s1
PSJVYDKXINWURE-JJXSEGSLSA-N
CSID:352306, http://www.chemspider.com/Chemical-Structure.352306.html (accessed 17:17, May 1, 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) = 2.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.30 (Adapted Stein & Brown method) Melting Pt (deg C): 165.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.09E-007 (Modified Grain method) Subcooled liquid VP: 8.64E-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): 63.56 log Kow used: 2.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.3112 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diepoxides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.786E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.36 (KowWin est) Log Kaw used: -9.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.365 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3852 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3951 (weeks-months) Biowin4 (Primary Survey Model) : 3.3170 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2629 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1588 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): 0.00115 Pa (8.64E-006 mm Hg) Log Koa (Koawin est ): 11.365 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0026 Octanol/air (Koa) model: 0.0569 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.086 Mackay model : 0.172 Octanol/air (Koa) model: 0.82 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 249.1155 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.515 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 410.845001 E-17 cm3/molecule-sec Half-Life = 0.003 Days (at 7E11 mol/cm3) Half-Life = 4.017 Min Fraction sorbed to airborne particulates (phi): 0.129 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 499.2 Log Koc: 2.698 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 6.022E+005 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 1.345E+005 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 11.510 seconds [cis-isomer] Ka Half-Life at pH 7: 51.546 seconds [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.118 (BCF = 13.11) log Kow used: 2.36 (estimated) Volatilization from Water: Henry LC: 2.42E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.043E+007 hours (1.685E+006 days) Half-Life from Model Lake : 4.41E+008 hours (1.838E+007 days) Removal In Wastewater Treatment: Total removal: 2.76 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.66 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 0.000217 0.0629 1000 Water 18 900 1000 Soil 81.9 1.8e+003 1000 Sediment 0.116 8.1e+003 0 Persistence Time: 1.52e+003 hr
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