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N-[1-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2,4-dioxo-1,3-diazaspiro[4.6]undec-3-yl)acetamide
CC(C)C(c1ccc2c(c1)OCCCO2)NC(=O)CN3C(=O)C4(CCCCCC4)NC3=O
InChI=1S/C24H33N3O5/c1-16(2)21(17-8-9-18-19(14-17)32-13-7-12-31-18)25-20(28)15-27-22(29)24(26-23(27)30)10-5-3-4-6-11-24/h8-9,14,16,21H,3-7,10-13,15H2,1-2H3,(H,25,28)(H,26,30)
YABHNAGIYBTXLH-UHFFFAOYSA-N
CSID:11043495, http://www.chemspider.com/Chemical-Structure.11043495.html (accessed 10:49, May 8, 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 682.04 (Adapted Stein & Brown method) Melting Pt (deg C): 297.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.6E-016 (Modified Grain method) Subcooled liquid VP: 5.04E-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): 3.557 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.1492 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.565E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -15.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.271 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3467 Biowin2 (Non-Linear Model) : 0.0288 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8836 (months ) Biowin4 (Primary Survey Model) : 3.3257 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0275 Biowin6 (MITI Non-Linear Model): 0.0091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7776 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): 6.72E-011 Pa (5.04E-013 mm Hg) Log Koa (Koawin est ): 18.271 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.46E+004 Octanol/air (Koa) model: 4.58E+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 = 53.4662 E-12 cm3/molecule-sec Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.401 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 : 7976 Log Koc: 3.902 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 = 1.695 (BCF = 49.57) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 1.69E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.305E+013 hours (3.044E+012 days) Half-Life from Model Lake : 7.969E+014 hours (3.32E+013 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 0.000332 4.8 1000 Water 10.3 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.334 1.3e+004 0 Persistence Time: 2.72e+003 hr
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