Try beta.chemspider
- Charge
8-(1-Carboxy-3-methylbutyl)-2-(2-hydroxy-2-propanyl)-7-methyl-2,3-dihydrofuro[3,2-h]isoquinolin-8-ium
Cc1cc2ccc3c(c2c[n+]1C(CC(C)C)C(=O)O)OC(C3)C(C)(C)O
InChI=1S/C21H27NO4/c1-12(2)8-17(20(23)24)22-11-16-14(9-13(22)3)6-7-15-10-18(21(4,5)25)26-19(15)16/h6-7,9,11-12,17-18,25H,8,10H2,1-5H3/p+1
RLPGELUBFZFLAW-UHFFFAOYSA-O
CSID:4483835, http://www.chemspider.com/Chemical-Structure.4483835.html (accessed 15:31, Jun 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.24 (Adapted Stein & Brown method) Melting Pt (deg C): 211.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-012 (Modified Grain method) Subcooled liquid VP: 2.27E-010 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): 1.465 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 257.15 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.22E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.662E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -13.424 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.074 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7069 Biowin2 (Non-Linear Model) : 0.5599 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3517 (weeks-months) Biowin4 (Primary Survey Model) : 3.5028 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0705 Biowin6 (MITI Non-Linear Model): 0.0159 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5932 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): 3.03E-008 Pa (2.27E-010 mm Hg) Log Koa (Koawin est ): 18.074 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 99.1 Octanol/air (Koa) model: 2.91E+005 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 = 125.6044 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.022 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1349 Log Koc: 3.130 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: 4.65 (estimated) Volatilization from Water: Henry LC: 9.22E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.202E+012 hours (5.009E+010 days) Half-Life from Model Lake : 1.312E+013 hours (5.465E+011 days) Removal In Wastewater Treatment: Total removal: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 3.34e-005 2.04 1000 Water 9.57 900 1000 Soil 80.3 1.8e+003 1000 Sediment 10.1 8.1e+003 0 Persistence Time: 2.04e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight