Try beta.chemspider
- 2 of 2 defined stereocentres
N-{[(5S,10R)-7,9-Dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]carbonyl}-beta-alanine
OC(=O)CCNC(=O)C=1C[C@@]/2(ON=1)[C@@H](O)C(/Br)=C(/OC)\C(\Br)=C\2
InChI=1S/C13H14Br2N2O6/c1-22-10-6(14)4-13(11(20)9(10)15)5-7(17-23-13)12(21)16-3-2-8(18)19/h4,11,20H,2-3,5H2,1H3,(H,16,21)(H,18,19)/t11-,13+/m0/s1
HLJAFEAGYKQMAX-WCQYABFASA-N
CSID:10480932, http://www.chemspider.com/Chemical-Structure.10480932.html (accessed 03:44, 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) = 1.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.69 (Adapted Stein & Brown method) Melting Pt (deg C): 251.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-015 (Modified Grain method) Subcooled liquid VP: 4.78E-013 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): 151.7 log Kow used: 1.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5591e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Vinyl/Allyl Halides-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.42E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.420E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.13 (KowWin est) Log Kaw used: -18.463 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.593 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3493 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5032 (weeks-months) Biowin4 (Primary Survey Model) : 3.8206 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2304 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5328 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): 6.37E-011 Pa (4.78E-013 mm Hg) Log Koa (Koawin est ): 19.593 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.71E+004 Octanol/air (Koa) model: 9.62E+006 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 = 43.0465 E-12 cm3/molecule-sec Half-Life = 0.248 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.982 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.238328 E-17 cm3/molecule-sec Half-Life = 0.925 Days (at 7E11 mol/cm3) Half-Life = 22.211 Hrs 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 : 10 Log Koc: 1.000 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: 1.13 (estimated) Volatilization from Water: Henry LC: 8.42E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.482E+017 hours (6.174E+015 days) Half-Life from Model Lake : 1.616E+018 hours (6.735E+016 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 3.36e-007 4.7 1000 Water 39 900 1000 Soil 60.9 1.8e+003 1000 Sediment 0.085 8.1e+003 0 Persistence Time: 1.08e+003 hr
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