- 2 of 2 defined stereocentres
(3aR,13bS)-6-Bromo-10,12-dichloro-1-methyl-2,3,14,15-tetrahydro-1H,8H-benzo[c]indolo[3,2-j]pyrrolo[3,2-e][2,6]naphthyridine
Brc5cc6N\C2=N\c1c(cc(Cl)cc1Cl)[C@@]23[C@]4(C(=N/CC3)\N(CC4)C)c6cc5
InChI=1S/C21H17BrCl2N4/c1-28-7-5-21-13-3-2-11(22)8-16(13)26-18-20(21,4-6-25-19(21)28)14-9-12(23)10-15(24)17(14)27-18/h2-3,8-10H,4-7H2,1H3,(H,26,27)/t20-,21+/m1/s1
DTPIICGKNYGUFI-RTWAWAEBSA-N
CSID:8565651, http://www.chemspider.com/Chemical-Structure.8565651.html (accessed 00:08, Apr 20, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.08 (Adapted Stein & Brown method) Melting Pt (deg C): 258.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-013 (Modified Grain method) Subcooled liquid VP: 7.8E-011 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): 0.3403 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.641 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.996E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -11.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.136 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2580 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3383 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5585 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3459 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2489 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): 1.04E-008 Pa (7.8E-011 mm Hg) Log Koa (Koawin est ): 15.136 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 288 Octanol/air (Koa) model: 336 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 = 226.2773 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.567 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.288400 E-17 cm3/molecule-sec Half-Life = 3.974 Days (at 7E11 mol/cm3) Half-Life = 95.367 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 : 8.862E+006 Log Koc: 6.948 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 = 2.433 (BCF = 271.2) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 2.1E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.084E+009 hours (2.535E+008 days) Half-Life from Model Lake : 6.637E+010 hours (2.765E+009 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 0.00429 1.12 1000 Water 4.88 4.32e+003 1000 Soil 92.6 8.64e+003 1000 Sediment 2.52 3.89e+004 0 Persistence Time: 6.3e+003 hr
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