- 1 of 1 defined stereocentres
(1R)-3-Bromo-2',3',5',7'-tetrahydro-4H,6'H-spiro[cyclohex-2-ene-1,10'-pyrrolo[4,3,2-de][1,7]phenanthroline]-4,6'-dione
O=C5C(\Br)=C/[C@@]/4(C\3=C(\C(=O)c1ncc2c1\C/3=N/CC2)N\C=C\4)CC5
InChI=1S/C18H14BrN3O2/c19-10-7-18(3-1-11(10)23)4-6-21-16-13(18)14-12-9(2-5-20-14)8-22-15(12)17(16)24/h4,6-8,21-22H,1-3,5H2/t18-/m1/s1
OPJMUCWJTABMGQ-GOSISDBHSA-N
CSID:8747451, http://www.chemspider.com/Chemical-Structure.8747451.html (accessed 14:22, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.49 (Adapted Stein & Brown method) Melting Pt (deg C): 227.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.93E-011 (Modified Grain method) Subcooled liquid VP: 4.34E-009 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): 43.89 log Kow used: 2.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.396 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.375E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -14.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.512 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5567 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0715 (months ) Biowin4 (Primary Survey Model) : 3.1056 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0324 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5434 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): 5.79E-007 Pa (4.34E-009 mm Hg) Log Koa (Koawin est ): 16.512 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.18 Octanol/air (Koa) model: 7.98E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 347.9142 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.135 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.374500 E-17 cm3/molecule-sec Half-Life = 3.060 Days (at 7E11 mol/cm3) Half-Life = 73.442 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6816 Log Koc: 3.834 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 = 0.210 (BCF = 1.622) log Kow used: 2.27 (estimated) Volatilization from Water: Henry LC: 1.4E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.197E+012 hours (3.416E+011 days) Half-Life from Model Lake : 8.943E+013 hours (3.726E+012 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.49 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 2.72e-007 0.73 1000 Water 18 1.44e+003 1000 Soil 81.9 2.88e+003 1000 Sediment 0.103 1.3e+004 0 Persistence Time: 2.16e+003 hr
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