Try beta.chemspider
- 1 of 1 defined stereocentres
4-[(1S)-1-(4-Hydroxyphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]phenyl trihydrogen diphosphate
O=P(O)(O)OP(=O)(O)Oc1ccc(cc1)[C@@]3(OC(=O)c2ccccc23)c4ccc(O)cc4
InChI=1S/C20H16O10P2/c21-15-9-5-13(6-10-15)20(18-4-2-1-3-17(18)19(22)28-20)14-7-11-16(12-8-14)29-32(26,27)30-31(23,24)25/h1-12,21H,(H,26,27)(H2,23,24,25)/t20-/m0/s1
GLCIJXGVTCJQKA-FQEVSTJZSA-N
CSID:5884060, http://www.chemspider.com/Chemical-Structure.5884060.html (accessed 20:29, May 21, 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) = 1.63 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): 151.9 log Kow used: 1.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2805 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.535E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.63 (KowWin est) Log Kaw used: -25.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.905 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6259 Biowin2 (Non-Linear Model) : 0.3733 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1267 (months ) Biowin4 (Primary Survey Model) : 3.2729 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1366 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3907 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 ): 26.905 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 257 Octanol/air (Koa) model: 1.97E+014 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 = 48.7933 E-12 cm3/molecule-sec Half-Life = 0.219 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.585E+004 Log Koc: 4.412 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 = -0.225 (BCF = 0.5961) log Kow used: 1.63 (estimated) Volatilization from Water: Henry LC: 1.3E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.85E+023 hours (4.104E+022 days) Half-Life from Model Lake : 1.074E+025 hours (4.477E+023 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 1.11e-016 5.26 1000 Water 31.7 1.44e+003 1000 Soil 68.2 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.58e+003 hr
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