Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(3R)-N-Benzyl-1-(3,5-dichlorophenyl)-N-methyl-2,5-dioxo-3-pyrrolidinaminium
Clc1cc(Cl)cc(c1)N2C(=O)C[C@H](C2=O)[NH+](Cc3ccccc3)C
InChI=1S/C18H16Cl2N2O2/c1-21(11-12-5-3-2-4-6-12)16-10-17(23)22(18(16)24)15-8-13(19)7-14(20)9-15/h2-9,16H,10-11H2,1H3/p+1/t16-/m1/s1
ZEBRYQIFEQADMS-MRXNPFEDSA-O
CSID:5351585, http://www.chemspider.com/Chemical-Structure.5351585.html (accessed 18:50, Aug 1, 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) = 2.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.26 (Adapted Stein & Brown method) Melting Pt (deg C): 230.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-011 (Modified Grain method) Subcooled liquid VP: 2.92E-009 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): 26.08 log Kow used: 2.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.554 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 : 5.72E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.299E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.69 (KowWin est) Log Kaw used: -8.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.321 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1326 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7505 (months ) Biowin4 (Primary Survey Model) : 2.7099 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3984 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7560 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): 3.89E-007 Pa (2.92E-009 mm Hg) Log Koa (Koawin est ): 11.321 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.71 Octanol/air (Koa) model: 0.0514 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.804 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.4635 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.048 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8727 Log Koc: 3.941 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 = 1.370 (BCF = 23.42) log Kow used: 2.69 (estimated) Volatilization from Water: Henry LC: 5.72E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.951E+007 hours (8.128E+005 days) Half-Life from Model Lake : 2.128E+008 hours (8.867E+006 days) Removal In Wastewater Treatment: Total removal: 3.77 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.66 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 0.0423 2.1 1000 Water 16.3 1.44e+003 1000 Soil 83.5 2.88e+003 1000 Sediment 0.204 1.3e+004 0 Persistence Time: 1.71e+003 hr
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