Try beta.chemspider
- 2 of 2 defined stereocentres
Bis[(S)-hydroxy(3-methoxyphenyl)methyl]phosphinic acid
COc1cccc(c1)[C@@H](O)P(=O)([C@@H](c2cccc(c2)OC)O)O
InChI=1S/C16H19O6P/c1-21-13-7-3-5-11(9-13)15(17)23(19,20)16(18)12-6-4-8-14(10-12)22-2/h3-10,15-18H,1-2H3,(H,19,20)/t15-,16-/m0/s1
VFFLXEOWMMPBOW-HOTGVXAUSA-N
CSID:17240136, http://www.chemspider.com/Chemical-Structure.17240136.html (accessed 08:21, 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) = 0.28 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): 4185 log Kow used: 0.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9645e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.96E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.191E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.28 (KowWin est) Log Kaw used: -16.613 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.893 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1678 Biowin2 (Non-Linear Model) : 0.9929 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6553 (weeks-months) Biowin4 (Primary Survey Model) : 3.7728 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4655 Biowin6 (MITI Non-Linear Model): 0.2569 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6012 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 ): 16.893 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 257 Octanol/air (Koa) model: 1.92E+004 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 = 117.6944 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.091 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 = 0.500 (BCF = 3.162) log Kow used: 0.28 (estimated) Volatilization from Water: Henry LC: 5.96E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.807E+015 hours (7.528E+013 days) Half-Life from Model Lake : 1.971E+016 hours (8.213E+014 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 8.12e-008 2.18 1000 Water 45.2 900 1000 Soil 54.7 1.8e+003 1000 Sediment 0.0883 8.1e+003 0 Persistence Time: 990 hr
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