- 2 of 2 defined stereocentres
(3S,6S)-3-Benzyl-1-methyl-6-[(4-nitro-1H-indol-3-yl)methyl]-2,5-piperazinedione
[O-][N+](=O)c1cccc2c1c(cn2)C[C@H]3C(=O)N[C@H](C(=O)N3C)Cc4ccccc4
InChI=1S/C21H20N4O4/c1-24-18(11-14-12-22-15-8-5-9-17(19(14)15)25(28)29)20(26)23-16(21(24)27)10-13-6-3-2-4-7-13/h2-9,12,16,18,22H,10-11H2,1H3,(H,23,26)/t16-,18-/m0/s1
IAIWBAHUWORDTI-WMZOPIPTSA-N
CSID:9276392, http://www.chemspider.com/Chemical-Structure.9276392.html (accessed 03:38, Mar 28, 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) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 667.88 (Adapted Stein & Brown method) Melting Pt (deg C): 291.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-015 (Modified Grain method) Subcooled liquid VP: 1.2E-012 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): 70.92 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.48 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.683E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -14.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.450 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9134 Biowin2 (Non-Linear Model) : 0.9632 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9263 (months ) Biowin4 (Primary Survey Model) : 3.4519 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4018 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3987 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): 1.6E-010 Pa (1.2E-012 mm Hg) Log Koa (Koawin est ): 16.450 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.88E+004 Octanol/air (Koa) model: 6.92E+003 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 = 75.8638 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.692 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 : 2.602E+005 Log Koc: 5.415 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 = 0.465 (BCF = 2.918) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 2.81E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.127E+013 hours (1.72E+012 days) Half-Life from Model Lake : 4.503E+014 hours (1.876E+013 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 0.000404 3.38 1000 Water 34.4 1.44e+003 1000 Soil 65.5 2.88e+003 1000 Sediment 0.0889 1.3e+004 0 Persistence Time: 1.5e+003 hr
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