Try beta.chemspider
- 4 of 4 defined stereocentres
(1S,5R)-1,4-Anhydro-2,3-dideoxy-2-(diphenylphosphoryl)-1-phenyl-5-C-phenyl-D-threo-pentitol
c1ccc(cc1)[C@H]2[C@H](C[C@H](O2)[C@@H](c3ccccc3)O)P(=O)(c4ccccc4)c5ccccc5
InChI=1S/C29H27O3P/c30-28(22-13-5-1-6-14-22)26-21-27(29(32-26)23-15-7-2-8-16-23)33(31,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20,26-30H,21H2/t26-,27-,28+,29-/m0/s1
GTBGDKYPBPDHKZ-FKWFRFQNSA-N
CSID:10018762, http://www.chemspider.com/Chemical-Structure.10018762.html (accessed 18:44, Jul 7, 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) = 4.13 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): 1.335 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.084 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.44E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.974E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -15.517 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.647 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8549 Biowin2 (Non-Linear Model) : 0.8084 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4341 (weeks-months) Biowin4 (Primary Survey Model) : 3.3313 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2879 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2992 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 ): 19.647 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.7 Octanol/air (Koa) model: 1.09E+007 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 = 45.2001 E-12 cm3/molecule-sec Half-Life = 0.237 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.840 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 : 3652 Log Koc: 3.563 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 = 1.832 (BCF = 67.94) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 7.44E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.678E+014 hours (6.99E+012 days) Half-Life from Model Lake : 1.83E+015 hours (7.626E+013 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 6.09e-008 5.68 1000 Water 10.8 900 1000 Soil 85.8 1.8e+003 1000 Sediment 3.44 8.1e+003 0 Persistence Time: 1.91e+003 hr
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