Try beta.chemspider
- 3 of 4 defined stereocentres
(3aR,6R,6aR)-6-(Hydroxymethyl)tetrahydrofuro[3,4-d][1,3,2]dioxaphosphole-2,4-diol 2-oxide
O=P1(O[C@H]2C(O[C@@H]([C@H]2O1)CO)O)O
InChI=1S/C5H9O7P/c6-1-2-3-4(5(7)10-2)12-13(8,9)11-3/h2-7H,1H2,(H,8,9)/t2-,3-,4-,5?/m1/s1
RWBHDILOSWEBEL-SOOFDHNKSA-N
CSID:9473773, http://www.chemspider.com/Chemical-Structure.9473773.html (accessed 23:03, Apr 23, 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) = -2.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 388.30 (Adapted Stein & Brown method) Melting Pt (deg C): 84.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-008 (Modified Grain method) Subcooled liquid VP: 7.68E-008 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: -2.98 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.26E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.777E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.98 (KowWin est) Log Kaw used: -16.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.687 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6167 Biowin2 (Non-Linear Model) : 0.2320 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0417 (weeks ) Biowin4 (Primary Survey Model) : 3.7909 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5041 Biowin6 (MITI Non-Linear Model): 0.1437 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0282 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): 1.02E-005 Pa (7.68E-008 mm Hg) Log Koa (Koawin est ): 13.687 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.293 Octanol/air (Koa) model: 11.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.914 Mackay model : 0.959 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.7939 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.312 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 135.9 Log Koc: 2.133 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: -2.98 (estimated) Volatilization from Water: Henry LC: 5.26E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.621E+015 hours (6.754E+013 days) Half-Life from Model Lake : 1.768E+016 hours (7.368E+014 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 1.51e-010 2.63 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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