Try beta.chemspider
Methyl 4-{[2-(3-cyclohexylpropanoyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-1-isoquinolinyl]methoxy}benzoate
COc1cc2c(cc1OC)C(N(CC2)C(=O)CCC3CCCCC3)COc4ccc(cc4)C(=O)OC
InChI=1S/C29H37NO6/c1-33-26-17-22-15-16-30(28(31)14-9-20-7-5-4-6-8-20)25(24(22)18-27(26)34-2)19-36-23-12-10-21(11-13-23)29(32)35-3/h10-13,17-18,20,25H,4-9,14-16,19H2,1-3H3
JJMXECGHXCDFIF-UHFFFAOYSA-N
CSID:4256092, http://www.chemspider.com/Chemical-Structure.4256092.html (accessed 23:58, Jun 15, 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) = 6.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.09 (Adapted Stein & Brown method) Melting Pt (deg C): 256.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.36E-013 (Modified Grain method) Subcooled liquid VP: 1.12E-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): 0.005217 log Kow used: 6.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0057266 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.79E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.200E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.05 (KowWin est) Log Kaw used: -13.444 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.494 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3463 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9407 (months ) Biowin4 (Primary Survey Model) : 3.7299 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5579 Biowin6 (MITI Non-Linear Model): 0.2715 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5286 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): 1.49E-008 Pa (1.12E-010 mm Hg) Log Koa (Koawin est ): 19.494 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 201 Octanol/air (Koa) model: 7.66E+006 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 = 136.1298 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.943 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 : 1.955E+006 Log Koc: 6.291 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.253E-002 L/mol-sec Kb Half-Life at pH 8: 1.753 years Kb Half-Life at pH 7: 17.534 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.957 (BCF = 9068) log Kow used: 6.05 (estimated) Volatilization from Water: Henry LC: 8.79E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.483E+012 hours (6.179E+010 days) Half-Life from Model Lake : 1.618E+013 hours (6.74E+011 days) Removal In Wastewater Treatment: Total removal: 92.36 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.59 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 3.13e-005 1.89 1000 Water 2.28 1.44e+003 1000 Soil 49.6 2.88e+003 1000 Sediment 48.2 1.3e+004 0 Persistence Time: 5.3e+003 hr
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