- 2 of 2 defined stereocentres
(5S,5'S)-5,5'-(1,12-Dodecanediyldiimino)di(5,6,7,8-tetrahydro-2(1H)-quinolinone)
c1cc(=O)[nH]c2c1[C@H](CCC2)NCCCCCCCCCCCCN[C@H]3CCCc4c3ccc(=O)[nH]4
InChI=1S/C30H46N4O2/c35-29-19-17-23-25(13-11-15-27(23)33-29)31-21-9-7-5-3-1-2-4-6-8-10-22-32-26-14-12-16-28-24(26)18-20-30(36)34-28/h17-20,25-26,31-32H,1-16,21-22H2,(H,33,35)(H,34,36)/t25-,26-/m0/s1
VFFGYPZORQBRNM-UIOOFZCWSA-N
CSID:393452, http://www.chemspider.com/Chemical-Structure.393452.html (accessed 19:16, Apr 19, 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) = 5.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 727.46 (Adapted Stein & Brown method) Melting Pt (deg C): 318.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-017 (Modified Grain method) Subcooled liquid VP: 3.05E-014 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): 0.008153 log Kow used: 5.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.633 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]: 1.198E-015 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) : 1.2400 Biowin2 (Non-Linear Model) : 0.9730 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0463 (months ) Biowin4 (Primary Survey Model) : 3.6314 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3212 Biowin6 (MITI Non-Linear Model): 0.0159 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5685 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): 4.07E-012 Pa (3.05E-014 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.38E+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 = 334.0317 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.055 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 : 4.666E+007 Log Koc: 7.669 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 = 2.788 (BCF = 613.6) log Kow used: 5.83 (estimated) Volatilization from Water: Henry LC: 1.2E-015 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.087E+012 hours (4.531E+010 days) Half-Life from Model Lake : 1.186E+013 hours (4.943E+011 days) Removal In Wastewater Treatment: Total removal: 91.27 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.51 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 0.00353 0.264 1000 Water 3.66 1.44e+003 1000 Soil 40.3 2.88e+003 1000 Sediment 56.1 1.3e+004 0 Persistence Time: 3.5e+003 hr
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