Try beta.chemspider
N-(3,5-Dimethoxyphenyl)-4-({[2-(4-methyl-1-piperidinyl)-3,4-dioxo-1-cyclobuten-1-yl]amino}methyl)cyclohexanecarboxamide
O=C(Nc1cc(OC)cc(OC)c1)C2CCC(CC2)CNC=3C(=O)C(=O)C=3N4CCC(CC4)C
InChI=1S/C26H35N3O5/c1-16-8-10-29(11-9-16)23-22(24(30)25(23)31)27-15-17-4-6-18(7-5-17)26(32)28-19-12-20(33-2)14-21(13-19)34-3/h12-14,16-18,27H,4-11,15H2,1-3H3,(H,28,32)
RCEUBMBVBZRZGQ-UHFFFAOYSA-N
CSID:7829351, http://www.chemspider.com/Chemical-Structure.7829351.html (accessed 23:53, Apr 26, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.53 (Adapted Stein & Brown method) Melting Pt (deg C): 283.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.18E-015 (Modified Grain method) Subcooled liquid VP: 3.07E-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): 0.3342 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 228.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.11E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.728E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -18.775 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.905 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9465 Biowin2 (Non-Linear Model) : 0.9180 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7606 (months ) Biowin4 (Primary Survey Model) : 3.2852 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0511 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6141 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): 4.09E-010 Pa (3.07E-012 mm Hg) Log Koa (Koawin est ): 22.905 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.33E+003 Octanol/air (Koa) model: 1.97E+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 = 391.0889 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.691 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 2767 Log Koc: 3.442 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 = 2.478 (BCF = 300.9) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 4.11E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.087E+017 hours (1.286E+016 days) Half-Life from Model Lake : 3.368E+018 hours (1.403E+017 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 1.12e-008 0.654 1000 Water 8.32 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 3.42 1.3e+004 0 Persistence Time: 2.96e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight