Try beta.chemspider
- 2 of 3 defined stereocentres
Ethyl (ethoxy{[(2S,5R)-5-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-2,5-dihydro-2-furanyl]methoxy}phosphoryl)acetate
CCOC(=O)CP(=O)(OCC)OC[C@@H]1C=C[C@@H](O1)n2cc(c(=O)[nH]c2=O)C
InChI=1S/C16H23N2O8P/c1-4-23-14(19)10-27(22,24-5-2)25-9-12-6-7-13(26-12)18-8-11(3)15(20)17-16(18)21/h6-8,12-13H,4-5,9-10H2,1-3H3,(H,17,20,21)/t12-,13+,27?/m0/s1
SPKPSOFBBMEWSQ-OUCLWYLESA-N
CSID:2279473, http://www.chemspider.com/Chemical-Structure.2279473.html (accessed 15:51, May 23, 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) = 0.58 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-008 (Modified Grain method) Subcooled liquid VP: 8.76E-008 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): 948.4 log Kow used: 0.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12990 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Imides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.50E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.150E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.58 (KowWin est) Log Kaw used: -15.735 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3828 Biowin2 (Non-Linear Model) : 0.1136 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4416 (weeks-months) Biowin4 (Primary Survey Model) : 3.4865 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1027 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4743 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-005 Pa (8.76E-008 mm Hg) Log Koa (Koawin est ): 16.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.257 Octanol/air (Koa) model: 5.07E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.903 Mackay model : 0.954 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.9695 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.792 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.137501 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.301 Hrs Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.225E+005 Log Koc: 5.718 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.020E-001 L/mol-sec Kb Half-Life at pH 8: 78.647 days Kb Half-Life at pH 7: 2.153 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.58 (estimated) Volatilization from Water: Henry LC: 4.5E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.61E+014 hours (1.087E+013 days) Half-Life from Model Lake : 2.847E+015 hours (1.186E+014 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 6.64e-010 0.715 1000 Water 44 900 1000 Soil 55.9 1.8e+003 1000 Sediment 0.0876 8.1e+003 0 Persistence Time: 1.01e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight