Try beta.chemspider
- 2 of 2 defined stereocentres
N-{[(5S,10R)-7,9-Dibromo-10-hydroxy-8-methoxy-6-methyl-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]carbonyl}-beta-alanine
O=C(O)CCNC(=O)\C2=N\O[C@]1(/C(=C(/Br)\C(\OC)=C(\Br)[C@@H]1O)C)C2
InChI=1S/C14H16Br2N2O6/c1-6-9(15)11(23-2)10(16)12(21)14(6)5-7(18-24-14)13(22)17-4-3-8(19)20/h12,21H,3-5H2,1-2H3,(H,17,22)(H,19,20)/t12-,14-/m0/s1
VBLLWSRAVVVARG-JSGCOSHPSA-N
CSID:9801647, http://www.chemspider.com/Chemical-Structure.9801647.html (accessed 03:25, 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) = 1.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.30 (Adapted Stein & Brown method) Melting Pt (deg C): 256.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.58E-016 (Modified Grain method) Subcooled liquid VP: 2.22E-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): 42.15 log Kow used: 1.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.751e+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 : 1.32E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.615E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.68 (KowWin est) Log Kaw used: -18.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.948 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3426 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4722 (weeks-months) Biowin4 (Primary Survey Model) : 3.8004 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1829 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5267 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): 2.96E-011 Pa (2.22E-013 mm Hg) Log Koa (Koawin est ): 19.948 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E+005 Octanol/air (Koa) model: 2.18E+007 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 = 47.5765 E-12 cm3/molecule-sec Half-Life = 0.225 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.698 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.049131 E-17 cm3/molecule-sec Half-Life = 0.142 Days (at 7E11 mol/cm3) Half-Life = 3.417 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: 1.68 (estimated) Volatilization from Water: Henry LC: 1.32E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.596E+016 hours (3.999E+015 days) Half-Life from Model Lake : 1.047E+018 hours (4.362E+016 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 9.97e-007 2.09 1000 Water 29.3 900 1000 Soil 70.6 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.26e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight