Try beta.chemspider
3,5-Dimethoxy-N-[(6-methyl-2-phenyl-2H-benzotriazol-5-yl)carbamothioyl]benzamide
Cc1cc2c(cc1NC(=S)NC(=O)c3cc(cc(c3)OC)OC)nn(n2)c4ccccc4
InChI=1S/C23H21N5O3S/c1-14-9-20-21(27-28(26-20)16-7-5-4-6-8-16)13-19(14)24-23(32)25-22(29)15-10-17(30-2)12-18(11-15)31-3/h4-13H,1-3H3,(H2,24,25,29,32)
WISVMKWBIWZHPW-UHFFFAOYSA-N
CSID:1126155, http://www.chemspider.com/Chemical-Structure.1126155.html (accessed 11:04, May 11, 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) = 5.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.63 (Adapted Stein & Brown method) Melting Pt (deg C): 293.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.64E-016 (Modified Grain method) Subcooled liquid VP: 8.44E-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): 0.06602 log Kow used: 5.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0040824 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzotriazoles Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.706E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.12 (KowWin est) Log Kaw used: -18.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4014 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9327 (months ) Biowin4 (Primary Survey Model) : 3.7035 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1490 Biowin6 (MITI Non-Linear Model): 0.0118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2107 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): 1.13E-010 Pa (8.44E-013 mm Hg) Log Koa (Koawin est ): 23.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.67E+004 Octanol/air (Koa) model: 3.7E+010 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 = 121.3557 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.058 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 : 1.811E+005 Log Koc: 5.258 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 = 3.239 (BCF = 1736) log Kow used: 5.12 (estimated) Volatilization from Water: Henry LC: 2.14E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.788E+016 hours (2.412E+015 days) Half-Life from Model Lake : 6.314E+017 hours (2.631E+016 days) Removal In Wastewater Treatment: Total removal: 81.16 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.46 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 1.83e-007 2.12 1000 Water 5.67 1.44e+003 1000 Soil 71.9 2.88e+003 1000 Sediment 22.4 1.3e+004 0 Persistence Time: 3.66e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight