- Double-bond stereo
10H,20H-Bisbenzo[5,6]chromeno[2,3-b:2',3'-f][1,5]diazocine-10,20-dione
O=C2c6c7ccccc7ccc6OC=1\N=C/C=3C(=O)c4c(OC=3\N=C/C=12)ccc5ccccc45
InChI=1S/C28H14N2O4/c31-25-19-13-29-28-20(26(32)24-18-8-4-2-6-16(18)10-12-22(24)34-28)14-30-27(19)33-21-11-9-15-5-1-3-7-17(15)23(21)25/h1-14H/b19-13-,20-14-,29-13-,29-28+,30-14-,30-27+
LJKYBKHOWQMKPE-OYTVSNPMSA-N
CSID:10578308, http://www.chemspider.com/Chemical-Structure.10578308.html (accessed 06:10, 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) = 6.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 659.58 (Adapted Stein & Brown method) Melting Pt (deg C): 287.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47E-015 (Modified Grain method) Subcooled liquid VP: 1.99E-012 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): 0.0007288 log Kow used: 6.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1929e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.973E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8144 Biowin2 (Non-Linear Model) : 0.5785 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0602 (months ) Biowin4 (Primary Survey Model) : 3.3192 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1453 Biowin6 (MITI Non-Linear Model): 0.0086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6579 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): 2.65E-010 Pa (1.99E-012 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E+004 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.2894 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.306 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.18E+005 Log Koc: 5.714 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 = 3.192 (BCF = 1556) log Kow used: 6.15 (estimated) Volatilization from Water: Henry LC: 1.97E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 6.242E+008 hours (2.601E+007 days) Half-Life from Model Lake : 6.809E+009 hours (2.837E+008 days) Removal In Wastewater Treatment: Total removal: 92.70 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.93 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 0.0183 1.7 1000 Water 2.55 1.44e+003 1000 Soil 36.3 2.88e+003 1000 Sediment 61.2 1.3e+004 0 Persistence Time: 4.06e+003 hr
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