Try beta.chemspider
- 2 of 2 defined stereocentres
(1S,2R)-2-[(2-Carboxyethyl)(hydroxy)phosphoryl]-1-indanecarboxylic acid
O=C(O)CCP(=O)(O)[C@H]2[C@@H](c1ccccc1C2)C(=O)O
InChI=1S/C13H15O6P/c14-11(15)5-6-20(18,19)10-7-8-3-1-2-4-9(8)12(10)13(16)17/h1-4,10,12H,5-7H2,(H,14,15)(H,16,17)(H,18,19)/t10-,12-/m1/s1
UBAGNYZMWKNQHX-ZYHUDNBSSA-N
CSID:5365342, http://www.chemspider.com/Chemical-Structure.5365342.html (accessed 16:15, Jun 14, 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) = -0.09 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): 1.78E-010 (Modified Grain method) Subcooled liquid VP: 7.58E-010 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): 3.737e+004 log Kow used: -0.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 69197 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 : 7.49E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.869E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.09 (KowWin est) Log Kaw used: -17.514 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.424 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8603 Biowin2 (Non-Linear Model) : 0.7710 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1196 (weeks ) Biowin4 (Primary Survey Model) : 4.0515 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2659 Biowin6 (MITI Non-Linear Model): 0.0782 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7162 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): 1.01E-007 Pa (7.58E-010 mm Hg) Log Koa (Koawin est ): 17.424 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.7 Octanol/air (Koa) model: 6.52E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.7799 E-12 cm3/molecule-sec Half-Life = 0.837 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.043 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (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: -0.09 (estimated) Volatilization from Water: Henry LC: 7.49E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.35E+016 hours (5.625E+014 days) Half-Life from Model Lake : 1.473E+017 hours (6.136E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.01e-009 20.1 1000 Water 38.6 360 1000 Soil 61.4 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 582 hr
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