Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
4-(2-Chlorophenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]piperazin-1-ium
O=C4N(c1cc(ccc1)C)C(=O)[C@H]([NH+]3CCN(c2c(Cl)cccc2)CC3)C4
InChI=1S/C21H22ClN3O2/c1-15-5-4-6-16(13-15)25-20(26)14-19(21(25)27)24-11-9-23(10-12-24)18-8-3-2-7-17(18)22/h2-8,13,19H,9-12,14H2,1H3/p+1/t19-/m1/s1
XJNWNRJJDRVRBS-LJQANCHMSA-O
CSID:5332040, http://www.chemspider.com/Chemical-Structure.5332040.html (accessed 14:11, Jun 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.74 (Adapted Stein & Brown method) Melting Pt (deg C): 249.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.59E-013 (Modified Grain method) Subcooled liquid VP: 2.64E-010 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): 23.2 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.901 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.18E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.088E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -10.532 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.132 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0265 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5598 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4840 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3751 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4117 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): 3.52E-008 Pa (2.64E-010 mm Hg) Log Koa (Koawin est ): 13.132 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 85.2 Octanol/air (Koa) model: 3.33 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 219.5995 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.584 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 : 3.447E+004 Log Koc: 4.537 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 = 1.302 (BCF = 20.03) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 7.18E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.598E+009 hours (6.657E+007 days) Half-Life from Model Lake : 1.743E+010 hours (7.262E+008 days) Removal In Wastewater Treatment: Total removal: 3.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 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 0.0068 1.17 1000 Water 12.1 4.32e+003 1000 Soil 87.8 8.64e+003 1000 Sediment 0.134 3.89e+004 0 Persistence Time: 3.97e+003 hr
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