Try beta.chemspider
N-[4-(Difluoromethoxy)phenyl]-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinecarbothioamide
COc1cc2c(cc1OC)CN(CC2)C(=S)Nc3ccc(cc3)OC(F)F
InChI=1S/C19H20F2N2O3S/c1-24-16-9-12-7-8-23(11-13(12)10-17(16)25-2)19(27)22-14-3-5-15(6-4-14)26-18(20)21/h3-6,9-10,18H,7-8,11H2,1-2H3,(H,22,27)
JFHGPFPDCWCUHT-UHFFFAOYSA-N
CSID:1840274, http://www.chemspider.com/Chemical-Structure.1840274.html (accessed 02:24, Jul 8, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.23 (Adapted Stein & Brown method) Melting Pt (deg C): 195.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.46E-009 (Modified Grain method) Subcooled liquid VP: 2.17E-007 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): 17.22 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0050748 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.043E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -9.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.118 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2203 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0241 (months ) Biowin4 (Primary Survey Model) : 3.6469 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1936 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3445 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): 2.89E-005 Pa (2.17E-007 mm Hg) Log Koa (Koawin est ): 13.118 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.104 Octanol/air (Koa) model: 3.22 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.789 Mackay model : 0.892 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.4942 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.111 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.322E+004 Log Koc: 4.121 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 = 2.269 (BCF = 185.6) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 1.35E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.613E+007 hours (3.589E+006 days) Half-Life from Model Lake : 9.396E+008 hours (3.915E+007 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 0.000398 2.22 1000 Water 8.7 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.85 1.3e+004 0 Persistence Time: 2.88e+003 hr
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