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N-Cyclohexyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-2(1H)-isoquinolinecarbothioamide
COc1ccccc1OCC2c3cc(c(cc3CCN2C(=S)NC4CCCCC4)OC)OC
InChI=1S/C26H34N2O4S/c1-29-22-11-7-8-12-23(22)32-17-21-20-16-25(31-3)24(30-2)15-18(20)13-14-28(21)26(33)27-19-9-5-4-6-10-19/h7-8,11-12,15-16,19,21H,4-6,9-10,13-14,17H2,1-3H3,(H,27,33)
SFJDESPLHUJKCV-UHFFFAOYSA-N
CSID:3797814, http://www.chemspider.com/Chemical-Structure.3797814.html (accessed 14:48, 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) = 5.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.04 (Adapted Stein & Brown method) Melting Pt (deg C): 242.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-012 (Modified Grain method) Subcooled liquid VP: 6.33E-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): 0.4828 log Kow used: 5.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00027974 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.591E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.11 (KowWin est) Log Kaw used: -11.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.346 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3160 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7976 (months ) Biowin4 (Primary Survey Model) : 3.6141 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3849 Biowin6 (MITI Non-Linear Model): 0.0955 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5744 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): 8.44E-008 Pa (6.33E-010 mm Hg) Log Koa (Koawin est ): 16.346 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 35.5 Octanol/air (Koa) model: 5.45E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 322.0598 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.912 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.596E+005 Log Koc: 5.748 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 = 3.237 (BCF = 1727) log Kow used: 5.11 (estimated) Volatilization from Water: Henry LC: 1.42E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.945E+009 hours (3.727E+008 days) Half-Life from Model Lake : 9.758E+010 hours (4.066E+009 days) Removal In Wastewater Treatment: Total removal: 80.90 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.20 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 0.00112 0.797 1000 Water 5.88 1.44e+003 1000 Soil 71.3 2.88e+003 1000 Sediment 22.8 1.3e+004 0 Persistence Time: 3.5e+003 hr
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