Try beta.chemspider
N-{2-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-[4-(dimethylamino)phenyl]ethyl}-2-methoxy-4,5-dimethylbenzenesulfonamide
Cc1cc(c(cc1C)S(=O)(=O)NCC(c2ccc(cc2)N(C)C)N3CCc4ccccc4C3)OC
InChI=1S/C28H35N3O3S/c1-20-16-27(34-5)28(17-21(20)2)35(32,33)29-18-26(23-10-12-25(13-11-23)30(3)4)31-15-14-22-8-6-7-9-24(22)19-31/h6-13,16-17,26,29H,14-15,18-19H2,1-5H3
ZRTRXNKUGBWGSF-UHFFFAOYSA-N
CSID:21076503, http://www.chemspider.com/Chemical-Structure.21076503.html (accessed 20:52, May 10, 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) = 5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.02 (Adapted Stein & Brown method) Melting Pt (deg C): 264.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.02E-014 (Modified Grain method) Subcooled liquid VP: 3.8E-011 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): 0.1807 log Kow used: 5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.09387 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.242E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.44 (KowWin est) Log Kaw used: -13.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.482 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3979 Biowin2 (Non-Linear Model) : 0.0113 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3160 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4310 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6166 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2622 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): 5.07E-009 Pa (3.8E-011 mm Hg) Log Koa (Koawin est ): 18.482 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 592 Octanol/air (Koa) model: 7.45E+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 = 323.0259 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.841 Min 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 : 2.709E+006 Log Koc: 6.433 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 = 3.489 (BCF = 3087) log Kow used: 5.44 (estimated) Volatilization from Water: Henry LC: 2.22E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.86E+011 hours (2.442E+010 days) Half-Life from Model Lake : 6.392E+012 hours (2.664E+011 days) Removal In Wastewater Treatment: Total removal: 87.48 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.74 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 0.000116 0.795 1000 Water 2.1 4.32e+003 1000 Soil 72.1 8.64e+003 1000 Sediment 25.8 3.89e+004 0 Persistence Time: 1.08e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight