Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-2-{[6-(Diethylsulfamoyl)-1H-benzotriazol-1-yl]oxy}-N-(ethylcarbamoyl)propanamide
CCNC(=O)NC(=O)[C@@H](C)On1c2cc(ccc2nn1)S(=O)(=O)N(CC)CC
InChI=1S/C16H24N6O5S/c1-5-17-16(24)18-15(23)11(4)27-22-14-10-12(8-9-13(14)19-20-22)28(25,26)21(6-2)7-3/h8-11H,5-7H2,1-4H3,(H2,17,18,23,24)/t11-/m1/s1
CXHYWBFCAJYJGY-LLVKDONJSA-N
CSID:1841584, http://www.chemspider.com/Chemical-Structure.1841584.html (accessed 14:58, May 29, 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) = 0.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.02 (Adapted Stein & Brown method) Melting Pt (deg C): 290.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-015 (Modified Grain method) Subcooled liquid VP: 1.35E-012 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): 77.72 log Kow used: 0.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 112.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzotriazoles Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.068E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5512 Biowin2 (Non-Linear Model) : 0.0548 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2877 (weeks-months) Biowin4 (Primary Survey Model) : 3.2526 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3911 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1436 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): 1.8E-010 Pa (1.35E-012 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67E+004 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.3233 E-12 cm3/molecule-sec Half-Life = 0.321 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.852 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 : 4.531E+004 Log Koc: 4.656 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 = 0.500 (BCF = 3.162) log Kow used: 0.24 (estimated) Volatilization from Water: Henry LC: 1.07E-017 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.113E+014 hours (4.637E+012 days) Half-Life from Model Lake : 1.214E+015 hours (5.059E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000207 7.7 1000 Water 45.3 900 1000 Soil 54.6 1.8e+003 1000 Sediment 0.0884 8.1e+003 0 Persistence Time: 988 hr
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