Try beta.chemspider
2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)-1-imidazolidinyl]acetamide
CC1(C(=O)N(C(=O)N1)NC(=O)CN2CCN(CC2)Cc3ccc4c(c3)OCO4)CCc5ccccc5
InChI=1S/C26H31N5O5/c1-26(10-9-19-5-3-2-4-6-19)24(33)31(25(34)27-26)28-23(32)17-30-13-11-29(12-14-30)16-20-7-8-21-22(15-20)36-18-35-21/h2-8,15H,9-14,16-18H2,1H3,(H,27,34)(H,28,32)
LDLBJRQBDSATPY-UHFFFAOYSA-N
CSID:11164981, http://www.chemspider.com/Chemical-Structure.11164981.html (accessed 06:23, May 16, 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) = 0.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 758.77 (Adapted Stein & Brown method) Melting Pt (deg C): 333.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-018 (Modified Grain method) Subcooled liquid VP: 4.35E-015 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): 365.2 log Kow used: 0.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1027.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.51E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.459E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.38 (KowWin est) Log Kaw used: -22.459 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.839 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1150 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2649 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4085 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8853 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0291 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): 5.8E-013 Pa (4.35E-015 mm Hg) Log Koa (Koawin est ): 22.839 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.17E+006 Octanol/air (Koa) model: 1.69E+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 = 210.6294 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.609 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 : 2.938E+004 Log Koc: 4.468 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: 0.38 (estimated) Volatilization from Water: Henry LC: 8.51E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.53E+021 hours (6.375E+019 days) Half-Life from Model Lake : 1.669E+022 hours (6.955E+020 days) Removal In Wastewater Treatment: Total removal: 1.86 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 4.33e-009 1.22 1000 Water 52.1 4.32e+003 1000 Soil 47.8 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 1.55e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight