Try beta.chemspider
6,14-Dichloro-3,11-dimethyl-1,3,9,11-tetrahydroimidazo[4',5':6,7][1,4]benzoxazino[2,3-b]imidazo[4,5-i]phenoxazine-2,10-dione
Cn1c2cc3c(cc2[nH]c1=O)N=c4c(c(c5=Nc6cc7c(cc6Oc5c4Cl)n(c(=O)[nH]7)C)Cl)O3
InChI=1S/C22H12Cl2N6O4/c1-29-11-5-13-9(3-7(11)27-21(29)31)25-17-16(24)20-18(15(23)19(17)33-13)26-10-4-8-12(6-14(10)34-20)30(2)22(32)28-8/h3-6H,1-2H3,(H,27,31)(H,28,32)
HTIWRWSJHPIAJL-UHFFFAOYSA-N
CSID:19264888, http://www.chemspider.com/Chemical-Structure.19264888.html (accessed 04:08, Jul 6, 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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 720.97 (Adapted Stein & Brown method) Melting Pt (deg C): 315.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-017 (Modified Grain method) Subcooled liquid VP: 4.57E-014 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): 2.848 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9528e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.29E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.606E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -19.470 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.320 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5528 Biowin2 (Non-Linear Model) : 0.0379 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6421 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0862 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3350 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6219 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): 6.09E-012 Pa (4.57E-014 mm Hg) Log Koa (Koawin est ): 22.320 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.92E+005 Octanol/air (Koa) model: 5.13E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 247.3152 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.519 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.250250 E-17 cm3/molecule-sec Half-Life = 4.579 Days (at 7E11 mol/cm3) Half-Life = 109.906 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 : 1.355E+005 Log Koc: 5.132 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 = 1.492 (BCF = 31.02) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 8.29E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.572E+018 hours (6.549E+016 days) Half-Life from Model Lake : 1.715E+019 hours (7.144E+017 days) Removal In Wastewater Treatment: Total removal: 4.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 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 9.19e-008 1.03 1000 Water 7.98 4.32e+003 1000 Soil 91.9 8.64e+003 1000 Sediment 0.155 3.89e+004 0 Persistence Time: 6.01e+003 hr
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