Try beta.chemspider
- Charge
- 4 of 4 defined stereocentres
Amino{4-[(3aS,4R,8aS,8bR)-2-(4-fluorobenzyl)-1,3-dioxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]phenyl}methaniminium
c1cc(ccc1CN2C(=O)[C@H]3[C@@H]4CCCN4[C@H]([C@H]3C2=O)c5ccc(cc5)C(=[NH2+])N)F
InChI=1S/C23H23FN4O2/c24-16-9-3-13(4-10-16)12-28-22(29)18-17-2-1-11-27(17)20(19(18)23(28)30)14-5-7-15(8-6-14)21(25)26/h3-10,17-20H,1-2,11-12H2,(H3,25,26)/p+1/t17-,18-,19-,20-/m0/s1
GJYCQHGTXMVIBG-MUGJNUQGSA-O
CSID:4450457, http://www.chemspider.com/Chemical-Structure.4450457.html (accessed 10:10, Apr 24, 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) = 1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.70 (Adapted Stein & Brown method) Melting Pt (deg C): 270.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.29E-014 (Modified Grain method) Subcooled liquid VP: 1.66E-011 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): 132.2 log Kow used: 1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 73.813 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.25E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.331E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (KowWin est) Log Kaw used: -16.877 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.427 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4612 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6392 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9868 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4677 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2181 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): 2.21E-009 Pa (1.66E-011 mm Hg) Log Koa (Koawin est ): 18.427 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+003 Octanol/air (Koa) model: 6.56E+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 = 149.2015 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.860 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 : 1.16E+006 Log Koc: 6.065 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 = 0.494 (BCF = 3.122) log Kow used: 1.55 (estimated) Volatilization from Water: Henry LC: 3.25E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.632E+015 hours (1.513E+014 days) Half-Life from Model Lake : 3.962E+016 hours (1.651E+015 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 2.11e-007 1.72 1000 Water 36 4.32e+003 1000 Soil 63.9 8.64e+003 1000 Sediment 0.0971 3.89e+004 0 Persistence Time: 2.13e+003 hr
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