Try beta.chemspider
N-(5,6,7,8-Tetrahydrospiro[3,1-benzothiazine-4,1'-cyclohexan]-2-yl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)acetamide
CC1CC(CC2(C1)C(=O)N(C(=O)N2)CC(=O)NC3=NC4=C(CCCC4)C5(S3)CCCCC5)(C)C
InChI=1S/C26H38N4O3S/c1-17-13-24(2,3)16-25(14-17)21(32)30(23(33)29-25)15-20(31)28-22-27-19-10-6-5-9-18(19)26(34-22)11-7-4-8-12-26/h17H,4-16H2,1-3H3,(H,29,33)(H,27,28,31)
WOIVJGFWRKHLDX-UHFFFAOYSA-N
CSID:10948127, http://www.chemspider.com/Chemical-Structure.10948127.html (accessed 22:31, Jun 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) = 7.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 732.59 (Adapted Stein & Brown method) Melting Pt (deg C): 321.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-017 (Modified Grain method) Subcooled liquid VP: 2.22E-014 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): 0.0003178 log Kow used: 7.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0073293 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.17E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.035E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.54 (KowWin est) Log Kaw used: -14.052 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.592 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1742 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4331 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8907 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1064 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3479 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): 2.96E-012 Pa (2.22E-014 mm Hg) Log Koa (Koawin est ): 21.592 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E+006 Octanol/air (Koa) model: 9.59E+008 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 = 104.0717 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.233 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 1.881E+006 Log Koc: 6.274 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 = 4.072 (BCF = 1.18e+004) log Kow used: 7.54 (estimated) Volatilization from Water: Henry LC: 2.17E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.952E+012 hours (2.48E+011 days) Half-Life from Model Lake : 6.493E+013 hours (2.706E+012 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.00471 1.48 1000 Water 0.73 4.32e+003 1000 Soil 43.3 8.64e+003 1000 Sediment 56 3.89e+004 0 Persistence Time: 1.15e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight