Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(1S,5E,6R)-6-Hydroxy-5-[(2E)-3-iodo-2-propen-1-ylidene]-1-[(1R,2R)-1,2,3-trihydroxy-2-methylpropyl]-2-oxa-7,9-diazabicyclo[4.2.2]decane-8,10-dione
O=C2N[C@]1(OCCC(=C/C=[C@H]I)\[C@]2(O)NC1=O)[C@H](O)[C@@](O)(C)CO
InChI=1S/C14H19IN2O7/c1-12(22,7-18)9(19)14-11(21)16-13(23,10(20)17-14)8(3-2-5-15)4-6-24-14/h2-3,5,9,18-19,22-23H,4,6-7H2,1H3,(H,16,21)(H,17,20)/b5-2+,8-3+/t9-,12-,13-,14+/m1/s1
RSRLBZYZFVVCSN-AGDLFHHMSA-N
CSID:8846748, http://www.chemspider.com/Chemical-Structure.8846748.html (accessed 00:12, Jul 6, 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) = 1.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.71 (Adapted Stein & Brown method) Melting Pt (deg C): 295.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-020 (Modified Grain method) Subcooled liquid VP: 2.02E-017 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): 145.8 log Kow used: 1.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.116E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.15 (KowWin est) Log Kaw used: -11.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.253 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3699 Biowin2 (Non-Linear Model) : 0.0119 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7619 (months ) Biowin4 (Primary Survey Model) : 3.3921 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1979 Biowin6 (MITI Non-Linear Model): 0.0081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9741 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): 2.69E-015 Pa (2.02E-017 mm Hg) Log Koa (Koawin est ): 12.253 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E+009 Octanol/air (Koa) model: 0.44 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.972 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 184.8036 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.695 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.737100 E-17 cm3/molecule-sec Half-Life = 1.555 Days (at 7E11 mol/cm3) Half-Life = 37.314 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 = 0.186 (BCF = 1.535) log Kow used: 1.15 (estimated) Volatilization from Water: Henry LC: 1.93E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.465E+009 hours (2.694E+008 days) Half-Life from Model Lake : 7.053E+010 hours (2.939E+009 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 0.0725 1.34 1000 Water 47.5 1.44e+003 1000 Soil 52.3 2.88e+003 1000 Sediment 0.106 1.3e+004 0 Persistence Time: 825 hr
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