Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
1-[(3R)-2,5-Dioxo-1-(2-phenylethyl)-3-pyrrolidinyl]-4-(diphenylmethyl)piperazinediium
O=C1N(C(=O)[C@@H](C1)[NH+]4CC[NH+](C(c2ccccc2)c3ccccc3)CC4)CCc5ccccc5
InChI=1S/C29H31N3O2/c33-27-22-26(29(34)32(27)17-16-23-10-4-1-5-11-23)30-18-20-31(21-19-30)28(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,26,28H,16-22H2/p+2/t26-/m1/s1
QTRYFTRMCOVMCP-AREMUKBSSA-P
CSID:5336339, http://www.chemspider.com/Chemical-Structure.5336339.html (accessed 14:10, 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.42 (Adapted Stein & Brown method) Melting Pt (deg C): 287.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-015 (Modified Grain method) Subcooled liquid VP: 1.9E-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): 0.5232 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.4221 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 : 1.12E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.646E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -14.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.359 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5600 Biowin2 (Non-Linear Model) : 0.1297 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6784 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5635 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5886 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7139 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): 2.53E-010 Pa (1.9E-012 mm Hg) Log Koa (Koawin est ): 18.359 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E+004 Octanol/air (Koa) model: 5.61E+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 = 263.2571 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.253 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 : 1.031E+007 Log Koc: 7.013 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 = 2.394 (BCF = 247.9) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 1.12E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.113E+013 hours (4.639E+011 days) Half-Life from Model Lake : 1.215E+014 hours (5.061E+012 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 0.000181 0.975 1000 Water 4.07 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 1.84 3.89e+004 0 Persistence Time: 8.02e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight