Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(3S)-1-(4-Bromophenyl)-N-(2-methyl-2-propanyl)-2,5-dioxo-3-pyrrolidinaminium
Brc1ccc(cc1)N2C(=O)C[C@@H](C2=O)[NH2+]C(C)(C)C
InChI=1S/C14H17BrN2O2/c1-14(2,3)16-11-8-12(18)17(13(11)19)10-6-4-9(15)5-7-10/h4-7,11,16H,8H2,1-3H3/p+1/t11-/m0/s1
RSPQJXUORQQYDD-NSHDSACASA-O
CSID:5773875, http://www.chemspider.com/Chemical-Structure.5773875.html (accessed 02:11, Jul 4, 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.44 (Adapted Stein & Brown method) Melting Pt (deg C): 198.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.4E-009 (Modified Grain method) Subcooled liquid VP: 1.61E-007 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): 289.4 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1980.2 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 : 5.48E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.549E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -7.650 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.380 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4523 Biowin2 (Non-Linear Model) : 0.0198 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1568 (months ) Biowin4 (Primary Survey Model) : 3.1149 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0786 Biowin6 (MITI Non-Linear Model): 0.0100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0219 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): 2.15E-005 Pa (1.61E-007 mm Hg) Log Koa (Koawin est ): 9.380 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.14 Octanol/air (Koa) model: 0.000589 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.835 Mackay model : 0.918 Octanol/air (Koa) model: 0.045 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.5837 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.251 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 438.9 Log Koc: 2.642 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 = 0.634 (BCF = 4.302) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 5.48E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.927E+006 hours (8.028E+004 days) Half-Life from Model Lake : 2.102E+007 hours (8.758E+005 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 0.0275 2.5 1000 Water 30.9 1.44e+003 1000 Soil 69 2.88e+003 1000 Sediment 0.093 1.3e+004 0 Persistence Time: 1.42e+003 hr
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