- 2 of 2 defined stereocentres
(5S,5'S)-5,5'-(1,10-Decanediyldiimino)di(5,6,7,8-tetrahydro-2(1H)-quinolinone)
c1cc(=O)[nH]c2c1[C@H](CCC2)NCCCCCCCCCCN[C@H]3CCCc4c3ccc(=O)[nH]4
InChI=1S/C28H42N4O2/c33-27-17-15-21-23(11-9-13-25(21)31-27)29-19-7-5-3-1-2-4-6-8-20-30-24-12-10-14-26-22(24)16-18-28(34)32-26/h15-18,23-24,29-30H,1-14,19-20H2,(H,31,33)(H,32,34)/t23-,24-/m0/s1
CKFAWHBPSZAYLS-ZEQRLZLVSA-N
CSID:393451, http://www.chemspider.com/Chemical-Structure.393451.html (accessed 04:56, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 704.25 (Adapted Stein & Brown method) Melting Pt (deg C): 308.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.66E-017 (Modified Grain method) Subcooled liquid VP: 1.28E-013 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): 0.08491 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 443.34 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.263E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2533 Biowin2 (Non-Linear Model) : 0.9817 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1083 (months ) Biowin4 (Primary Survey Model) : 3.6719 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3058 Biowin6 (MITI Non-Linear Model): 0.0151 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6205 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): 1.71E-011 Pa (1.28E-013 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76E+005 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 331.2056 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.252 Min Ozone Reaction: OVERALL Ozone Rate Constant = 68.445000 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.110 Min 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 : 1.372E+007 Log Koc: 7.137 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 = 2.032 (BCF = 107.5) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 6.26E-016 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.02E+012 hours (8.415E+010 days) Half-Life from Model Lake : 2.203E+013 hours (9.18E+011 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.75 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 0.00535 0.265 1000 Water 9.54 1.44e+003 1000 Soil 69.6 2.88e+003 1000 Sediment 20.9 1.3e+004 0 Persistence Time: 2.15e+003 hr
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