2-(4-Methoxy-2,3-dihydrofuro[2,3-b]quinolin-2-yl)-1,2-propanediol
CC(CO)(C1Cc2c(c3ccccc3nc2O1)OC)O
InChI=1S/C15H17NO4/c1-15(18,8-17)12-7-10-13(19-2)9-5-3-4-6-11(9)16-14(10)20-12/h3-6,12,17-18H,7-8H2,1-2H3
NETGEQWGGLFVRL-UHFFFAOYSA-N
CSID:391202, http://www.chemspider.com/Chemical-Structure.391202.html (accessed 17:15, Dec 3, 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) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.35 (Adapted Stein & Brown method) Melting Pt (deg C): 177.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.93E-010 (Modified Grain method) Subcooled liquid VP: 1.13E-008 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): 361.4 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35768 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.34E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.937E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -11.865 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.825 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9098 Biowin2 (Non-Linear Model) : 0.9726 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3475 (weeks-months) Biowin4 (Primary Survey Model) : 3.5123 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5522 Biowin6 (MITI Non-Linear Model): 0.3365 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3934 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): 1.51E-006 Pa (1.13E-008 mm Hg) Log Koa (Koawin est ): 13.825 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99 Octanol/air (Koa) model: 16.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 242.7267 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.529 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 24.21 Log Koc: 1.384 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 = 0.159 (BCF = 1.442) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 3.34E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.909E+010 hours (1.212E+009 days) Half-Life from Model Lake : 3.173E+011 hours (1.322E+010 days) Removal In Wastewater Treatment: Total removal: 2.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 3.12e-005 1.06 1000 Water 23.8 900 1000 Soil 76.1 1.8e+003 1000 Sediment 0.0876 8.1e+003 0 Persistence Time: 1.4e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight