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N-[3-(4-Cyclohexyl-1-piperazinyl)propyl]-4-(2-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-4-oxobutanamide
CC1CN(c2ccccc2O1)C(=O)CCC(=O)NCCCN3CCN(CC3)C4CCCCC4
InChI=1S/C26H40N4O3/c1-21-20-30(23-10-5-6-11-24(23)33-21)26(32)13-12-25(31)27-14-7-15-28-16-18-29(19-17-28)22-8-3-2-4-9-22/h5-6,10-11,21-22H,2-4,7-9,12-20H2,1H3,(H,27,31)
RBFQUQULVNBZCI-UHFFFAOYSA-N
CSID:20329285, http://www.chemspider.com/Chemical-Structure.20329285.html (accessed 03:08, Jul 5, 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) = 2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 628.06 (Adapted Stein & Brown method) Melting Pt (deg C): 272.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-014 (Modified Grain method) Subcooled liquid VP: 1.36E-011 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): 14.18 log Kow used: 2.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7129.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.089E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (KowWin est) Log Kaw used: -16.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.556 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6718 Biowin2 (Non-Linear Model) : 0.4279 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5139 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1009 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1350 Biowin6 (MITI Non-Linear Model): 0.0111 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7239 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): 1.81E-009 Pa (1.36E-011 mm Hg) Log Koa (Koawin est ): 18.556 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E+003 Octanol/air (Koa) model: 8.83E+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 = 267.5507 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.784 Min 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 : 2.81E+004 Log Koc: 4.449 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 = 1.085 (BCF = 12.16) log Kow used: 2.32 (estimated) Volatilization from Water: Henry LC: 1.42E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.811E+014 hours (3.671E+013 days) Half-Life from Model Lake : 9.612E+015 hours (4.005E+014 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 6.02e-007 0.96 1000 Water 15.6 4.32e+003 1000 Soil 84.3 8.64e+003 1000 Sediment 0.101 3.89e+004 0 Persistence Time: 4.03e+003 hr
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