Try beta.chemspider
- 4 of 4 defined stereocentres
(3R,4S,5R)-5-[(1R)-1-Carboxy-2-fluoro-1-(phosphonooxy)ethoxy]-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O[C@](CF)(C(=O)O)OP(=O)(O)O
InChI=1S/C10H15FO14P2/c11-3-10(9(15)16,25-27(20,21)22)23-5-1-4(8(13)14)2-6(7(5)12)24-26(17,18)19/h2,5-7,12H,1,3H2,(H,13,14)(H,15,16)(H2,17,18,19)(H2,20,21,22)/t5-,6-,7+,10+/m1/s1
HTMVUWTXBMZROV-JQCUSGDOSA-N
CSID:4451377, http://www.chemspider.com/Chemical-Structure.4451377.html (accessed 02:01, May 8, 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) = -3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-011 (Modified Grain method) Subcooled liquid VP: 8.76E-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): 1e+006 log Kow used: -3.58 (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: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.58E-038 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.193E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.58 (KowWin est) Log Kaw used: -35.835 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 32.255 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3108 Biowin2 (Non-Linear Model) : 0.0025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8948 (weeks ) Biowin4 (Primary Survey Model) : 3.9501 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1252 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7017 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): 1.17E-008 Pa (8.76E-011 mm Hg) Log Koa (Koawin est ): 32.255 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 257 Octanol/air (Koa) model: 4.42E+019 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 = 95.0021 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.351 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 2.286E+005 Log Koc: 5.359 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: -3.58 (estimated) Volatilization from Water: Henry LC: 3.58E-038 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.431E+034 hours (1.43E+033 days) Half-Life from Model Lake : 3.743E+035 hours (1.56E+034 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 8.34e-027 1.57 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight