Try beta.chemspider
- Charge
3-[(4-Phenyl-1-piperazinyl)carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
c1ccc(cc1)N2CCN(CC2)C(=O)C3C4CCC(C3C(=O)[O-])O4
InChI=1S/C18H22N2O4/c21-17(15-13-6-7-14(24-13)16(15)18(22)23)20-10-8-19(9-11-20)12-4-2-1-3-5-12/h1-5,13-16H,6-11H2,(H,22,23)/p-1
VQJTVMMIYKOCSX-UHFFFAOYSA-M
CSID:3797909, http://www.chemspider.com/Chemical-Structure.3797909.html (accessed 22:10, 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) = 0.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.35 (Adapted Stein & Brown method) Melting Pt (deg C): 206.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.3E-010 (Modified Grain method) Subcooled liquid VP: 6.07E-008 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): 1607 log Kow used: 0.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 79769 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.975E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.82 (KowWin est) Log Kaw used: -17.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4486 Biowin2 (Non-Linear Model) : 0.0996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5380 (weeks-months) Biowin4 (Primary Survey Model) : 3.6692 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1629 Biowin6 (MITI Non-Linear Model): 0.0117 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6984 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): 8.09E-006 Pa (6.07E-008 mm Hg) Log Koa (Koawin est ): 17.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.371 Octanol/air (Koa) model: 1.63E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.931 Mackay model : 0.967 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 231.1330 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.555 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 52.03 Log Koc: 1.716 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: 0.82 (estimated) Volatilization from Water: Henry LC: 2.43E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.379E+015 hours (1.825E+014 days) Half-Life from Model Lake : 4.778E+016 hours (1.991E+015 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 6.73e-011 1.11 1000 Water 42.4 900 1000 Soil 57.5 1.8e+003 1000 Sediment 0.0867 8.1e+003 0 Persistence Time: 1.03e+003 hr
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