Try beta.chemspider
- 5 of 5 defined stereocentres
(6S)-2,6-Anhydro-1-deoxy-6-(phosphonomethyl)-D-galactitol
O=P(O)(O)C[C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C
InChI=1S/C7H15O7P/c1-3-5(8)7(10)6(9)4(14-3)2-15(11,12)13/h3-10H,2H2,1H3,(H2,11,12,13)/t3-,4+,5+,6+,7+/m0/s1
KEDMIQJPJYUGLR-CQOGJGKDSA-N
CSID:9130940, http://www.chemspider.com/Chemical-Structure.9130940.html (accessed 03:20, Apr 26, 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) = -2.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.40 (Adapted Stein & Brown method) Melting Pt (deg C): 88.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.43E-011 (Modified Grain method) Subcooled liquid VP: 3.04E-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): 1e+006 log Kow used: -2.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 1.60E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.368E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.88 (KowWin est) Log Kaw used: -19.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.304 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7611 Biowin2 (Non-Linear Model) : 0.3761 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1353 (weeks ) Biowin4 (Primary Survey Model) : 3.8770 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5886 Biowin6 (MITI Non-Linear Model): 0.1470 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1208 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.05E-008 Pa (3.04E-010 mm Hg) Log Koa (Koawin est ): 16.304 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 74 Octanol/air (Koa) model: 4.94E+003 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 = 65.2934 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.966 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 : 315.6 Log Koc: 2.499 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: -2.88 (estimated) Volatilization from Water: Henry LC: 1.6E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.694E+017 hours (2.373E+016 days) Half-Life from Model Lake : 6.212E+018 hours (2.588E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.07e-010 3.93 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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