Try beta.chemspider
3,9-Dimethoxy-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione
COc1ccc2c(c1)c3c4c(c5c6cc(ccc6[nH]c5c3[nH]2)OC)C(=O)NC4=O
InChI=1S/C22H15N3O4/c1-28-9-3-5-13-11(7-9)15-17-18(22(27)25-21(17)26)16-12-8-10(29-2)4-6-14(12)24-20(16)19(15)23-13/h3-8,23-24H,1-2H3,(H,25,26,27)
LGTURXDQKJRHSF-UHFFFAOYSA-N
CSID:4587847, http://www.chemspider.com/Chemical-Structure.4587847.html (accessed 16:24, Apr 23, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 735.29 (Adapted Stein & Brown method) Melting Pt (deg C): 322.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.26E-018 (Modified Grain method) Subcooled liquid VP: 1.88E-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): 0.1005 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10914 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.168E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -17.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3604 Biowin2 (Non-Linear Model) : 0.1442 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9614 (months ) Biowin4 (Primary Survey Model) : 3.2292 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3092 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0952 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): 2.51E-012 Pa (1.88E-014 mm Hg) Log Koa (Koawin est ): 21.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E+006 Octanol/air (Koa) model: 4.18E+008 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 = 207.1592 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.620 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4548 Log Koc: 3.658 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 = 2.423 (BCF = 265) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 1.65E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.966E+015 hours (2.902E+014 days) Half-Life from Model Lake : 7.599E+016 hours (3.166E+015 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 9.5e-005 1.24 1000 Water 8.43 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 2.92 1.3e+004 0 Persistence Time: 2.93e+003 hr
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