Try beta.chemspider
2-(6,7-Diethoxy-1,2,3,4-tetrahydro-1-isoquinolinyl)-1,3-propanediol
CCOc1cc2c(cc1OCC)C(NCC2)C(CO)CO
InChI=1S/C16H25NO4/c1-3-20-14-7-11-5-6-17-16(12(9-18)10-19)13(11)8-15(14)21-4-2/h7-8,12,16-19H,3-6,9-10H2,1-2H3
DLPCTIQNIDHILA-UHFFFAOYSA-N
CSID:14849249, http://www.chemspider.com/Chemical-Structure.14849249.html (accessed 22:53, Apr 23, 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) = 1.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.90 (Adapted Stein & Brown method) Melting Pt (deg C): 180.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-010 (Modified Grain method) Subcooled liquid VP: 4.62E-009 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): 1.313e+004 log Kow used: 1.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12967 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.256E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.18 (KowWin est) Log Kaw used: -12.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.468 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3967 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6997 (weeks-months) Biowin4 (Primary Survey Model) : 3.8095 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6979 Biowin6 (MITI Non-Linear Model): 0.6546 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0143 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): 6.16E-007 Pa (4.62E-009 mm Hg) Log Koa (Koawin est ): 13.468 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.87 Octanol/air (Koa) model: 7.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.9243 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.725 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 31.42 Log Koc: 1.497 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 = -0.443 (BCF = 0.3605) log Kow used: 1.18 (estimated) Volatilization from Water: Henry LC: 1.26E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.986E+010 hours (3.328E+009 days) Half-Life from Model Lake : 8.712E+011 hours (3.63E+010 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 3.72e-005 1.45 1000 Water 38.3 900 1000 Soil 61.6 1.8e+003 1000 Sediment 0.0847 8.1e+003 0 Persistence Time: 1.09e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight