Try beta.chemspider
- 4 of 5 defined stereocentres
(4aR,5aR,8aR,8bS)-2-(Benzyloxy)-7,7-dimethyl-4a,5a,8a,8b-tetrahydro-2H-[1,3]dioxolo[4,5]furo[2,3-e][1,2]oxaphosphinine 2-oxide
O=P/1(O[C@@H]2[C@H]3OC(O[C@H]3O[C@@H]2\C=C\1)(C)C)OCc4ccccc4
InChI=1S/C16H19O6P/c1-16(2)20-14-13-12(19-15(14)21-16)8-9-23(17,22-13)18-10-11-6-4-3-5-7-11/h3-9,12-15H,10H2,1-2H3/t12-,13+,14-,15-,23?/m1/s1
IMFGCCBVJMOLAA-SYLCXFGQSA-N
CSID:9361860, http://www.chemspider.com/Chemical-Structure.9361860.html (accessed 08:04, 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) = 0.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.56 (Adapted Stein & Brown method) Melting Pt (deg C): 84.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.05E-007 (Modified Grain method) Subcooled liquid VP: 2.62E-006 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): 1341 log Kow used: 0.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2122.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.06E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.340E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.86 (KowWin est) Log Kaw used: -11.684 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.544 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5114 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2355 (months ) Biowin4 (Primary Survey Model) : 3.1819 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1739 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6846 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): 0.000349 Pa (2.62E-006 mm Hg) Log Koa (Koawin est ): 12.544 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00859 Octanol/air (Koa) model: 0.859 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.237 Mackay model : 0.407 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.0779 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.916 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.322 (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: 0.86 (estimated) Volatilization from Water: Henry LC: 5.06E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.128E+010 hours (8.868E+008 days) Half-Life from Model Lake : 2.322E+011 hours (9.674E+009 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 7.3e-007 1.7 1000 Water 44.8 1.44e+003 1000 Soil 55.1 2.88e+003 1000 Sediment 0.0933 1.3e+004 0 Persistence Time: 1.26e+003 hr
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