- 2 of 2 defined stereocentres
(4R,5R)-8-Chloro-4'-methyl-4-(methylamino)-3,4-dihydro-1H,5'H-spiro[benzo[cd]indole-5,2'-furan]-5'-one
CC1=C[C@]2(c3ccc(c4c3c(c[nH]4)C[C@H]2NC)Cl)OC1=O
InChI=1S/C16H15ClN2O2/c1-8-6-16(21-15(8)20)10-3-4-11(17)14-13(10)9(7-19-14)5-12(16)18-2/h3-4,6-7,12,18-19H,5H2,1-2H3/t12-,16-/m1/s1
SDYOUVJWVNBXPX-MLGOLLRUSA-N
CSID:143001, http://www.chemspider.com/Chemical-Structure.143001.html (accessed 16:59, Dec 1, 2023)
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) = 1.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.72 (Adapted Stein & Brown method) Melting Pt (deg C): 184.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-008 (Modified Grain method) Subcooled liquid VP: 8.35E-007 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): 1.421e+004 log Kow used: 1.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18429 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Methacrylates Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.87E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.018E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.09 (KowWin est) Log Kaw used: -9.701 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.791 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7899 Biowin2 (Non-Linear Model) : 0.8073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3339 (weeks-months) Biowin4 (Primary Survey Model) : 3.4724 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3482 Biowin6 (MITI Non-Linear Model): 0.0132 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4798 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): 0.000111 Pa (8.35E-007 mm Hg) Log Koa (Koawin est ): 10.791 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0269 Octanol/air (Koa) model: 0.0152 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.493 Mackay model : 0.683 Octanol/air (Koa) model: 0.548 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 257.9449 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.856 Min Ozone Reaction: OVERALL Ozone Rate Constant = 6.518330 E-17 cm3/molecule-sec Half-Life = 0.176 Days (at 7E11 mol/cm3) Half-Life = 4.219 Hrs Fraction sorbed to airborne particulates (phi): 0.588 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.476E+004 Log Koc: 4.169 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 = 0.137 (BCF = 1.371) log Kow used: 1.09 (estimated) Volatilization from Water: Henry LC: 4.87E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.092E+008 hours (8.716E+006 days) Half-Life from Model Lake : 2.282E+009 hours (9.508E+007 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.000143 0.805 1000 Water 39.6 900 1000 Soil 60.3 1.8e+003 1000 Sediment 0.0853 8.1e+003 0 Persistence Time: 1.07e+003 hr
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