Try beta.chemspider
- 1 of 2 defined stereocentres
N-{(2S)-5-[(Diaminomethylene)amino]-1-[4-(2-hydroxyethyl)-1-piperidinyl]-1-oxo-2-pentanyl}-3-methyl-1,2,3,4-tetrahydro-8-quinolinesulfonamide
O=C(N1CCC(CCO)CC1)[C@@H](NS(=O)(=O)c2cccc3c2NCC(C3)C)CCC/N=C(\N)N
InChI=1S/C23H38N6O4S/c1-16-14-18-4-2-6-20(21(18)27-15-16)34(32,33)28-19(5-3-10-26-23(24)25)22(31)29-11-7-17(8-12-29)9-13-30/h2,4,6,16-17,19,27-28,30H,3,5,7-15H2,1H3,(H4,24,25,26)/t16?,19-/m0/s1
CXXBNIZNTNSLHU-CVMIBEPCSA-N
CSID:8966670, http://www.chemspider.com/Chemical-Structure.8966670.html (accessed 10:01, May 16, 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) = 0.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 688.04 (Adapted Stein & Brown method) Melting Pt (deg C): 300.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-019 (Modified Grain method) Subcooled liquid VP: 2.29E-016 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): 27.07 log Kow used: 0.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.45E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.616E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.17 (KowWin est) Log Kaw used: -24.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.583 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0348 Biowin2 (Non-Linear Model) : 0.7117 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2362 (months ) Biowin4 (Primary Survey Model) : 3.5122 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0798 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3990 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): 3.05E-014 Pa (2.29E-016 mm Hg) Log Koa (Koawin est ): 24.583 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.83E+007 Octanol/air (Koa) model: 9.4E+011 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 = 344.3481 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.364 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.440000 E-17 cm3/molecule-sec Half-Life = 0.211 Days (at 7E11 mol/cm3) Half-Life = 5.056 Hrs 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 : 8.398E+004 Log Koc: 4.924 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 = 0.500 (BCF = 3.162) log Kow used: 0.17 (estimated) Volatilization from Water: Henry LC: 9.45E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.378E+023 hours (5.741E+021 days) Half-Life from Model Lake : 1.503E+024 hours (6.263E+022 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 9.6e-010 0.65 1000 Water 48.4 1.44e+003 1000 Soil 51.5 2.88e+003 1000 Sediment 0.0955 1.3e+004 0 Persistence Time: 1.19e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight