Try beta.chemspider
2-[(4-Methoxyphenyl)sulfonyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
CCCc1nnc(s1)NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c4ccc(cc4)OC
InChI=1S/C22H24N4O4S2/c1-3-6-20-24-25-22(31-20)23-21(27)19-13-15-7-4-5-8-16(15)14-26(19)32(28,29)18-11-9-17(30-2)10-12-18/h4-5,7-12,19H,3,6,13-14H2,1-2H3,(H,23,25,27)
GLNWWVWOOSTNMY-UHFFFAOYSA-N
CSID:3936633, http://www.chemspider.com/Chemical-Structure.3936633.html (accessed 14:07, Jun 2, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.66 (Adapted Stein & Brown method) Melting Pt (deg C): 304.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-016 (Modified Grain method) Subcooled liquid VP: 1.93E-013 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): 2.214 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.72981 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.45E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.988E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -15.740 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.880 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9740 Biowin2 (Non-Linear Model) : 0.9162 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8928 (months ) Biowin4 (Primary Survey Model) : 3.3114 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4106 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6618 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): 2.57E-011 Pa (1.93E-013 mm Hg) Log Koa (Koawin est ): 18.880 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17E+005 Octanol/air (Koa) model: 1.86E+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 = 43.4674 E-12 cm3/molecule-sec Half-Life = 0.246 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.953 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 : 2.994E+004 Log Koc: 4.476 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 = 1.721 (BCF = 52.59) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 4.45E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.86E+014 hours (1.192E+013 days) Half-Life from Model Lake : 3.12E+015 hours (1.3E+014 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 0.000239 5.91 1000 Water 10.1 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.355 1.3e+004 0 Persistence Time: 2.73e+003 hr
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