Try beta.chemspider
- 5 of 5 defined stereocentres
(1S,2S,3S,5S,6S)-2-Amino-3-[(3,4-dichlorobenzyl)oxy]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
C1[C@H]2[C@H]([C@@]2(C(=O)O)F)[C@]([C@H]1OCC3=CC(=C(C=C3)Cl)Cl)(C(=O)O)N
InChI=1S/C15H14Cl2FNO5/c16-8-2-1-6(3-9(8)17)5-24-10-4-7-11(14(7,18)12(20)21)15(10,19)13(22)23/h1-3,7,10-11H,4-5,19H2,(H,20,21)(H,22,23)/t7-,10-,11+,14-,15+/m0/s1
LFAGGDAZZKUVKO-PCBAKXGKSA-N
CSID:9558262, http://www.chemspider.com/Chemical-Structure.9558262.html (accessed 13:50, May 21, 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) = -0.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.10 (Adapted Stein & Brown method) Melting Pt (deg C): 311.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.07E-012 (Modified Grain method) Subcooled liquid VP: 5E-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): 164.7 log Kow used: -0.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.234 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.92E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.276E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.78 (KowWin est) Log Kaw used: -15.548 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.768 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2133 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2710 (weeks-months) Biowin4 (Primary Survey Model) : 3.4692 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1751 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6386 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): 6.67E-007 Pa (5E-009 mm Hg) Log Koa (Koawin est ): 14.768 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.5 Octanol/air (Koa) model: 144 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.1704 E-12 cm3/molecule-sec Half-Life = 0.260 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.118 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 505 Log Koc: 2.703 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 = 0.500 (BCF = 3.162) log Kow used: -0.78 (estimated) Volatilization from Water: Henry LC: 6.92E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.645E+014 hours (6.856E+012 days) Half-Life from Model Lake : 1.795E+015 hours (7.479E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.21e-008 6.24 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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