Try beta.chemspider
- 1 of 1 defined stereocentres
(6aS)-6a,7-Dihydro-5H-furo[4',3',2':1,10]phenanthro[3,4-d][1,3]dioxol-5-one
O=C3O[C@@H]5c2c(c1OCOc1cc23)c4ccccc4C5
InChI=1S/C16H10O4/c17-16-10-6-12-15(19-7-18-12)14-9-4-2-1-3-8(9)5-11(20-16)13(10)14/h1-4,6,11H,5,7H2/t11-/m0/s1
OGIGOVQXGYADQG-NSHDSACASA-N
CSID:8905773, http://www.chemspider.com/Chemical-Structure.8905773.html (accessed 07:27, May 19, 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) = 0.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.55 (Adapted Stein & Brown method) Melting Pt (deg C): 161.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-007 (Modified Grain method) Subcooled liquid VP: 2.77E-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): 3044 log Kow used: 0.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 178.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.255E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.94 (KowWin est) Log Kaw used: -6.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.249 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1549 Biowin2 (Non-Linear Model) : 0.0486 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6588 (weeks-months) Biowin4 (Primary Survey Model) : 3.6045 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2822 Biowin6 (MITI Non-Linear Model): 0.0804 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1642 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): 0.000369 Pa (2.77E-006 mm Hg) Log Koa (Koawin est ): 7.249 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00812 Octanol/air (Koa) model: 4.36E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.227 Mackay model : 0.394 Octanol/air (Koa) model: 0.000348 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.7173 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.592 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 67.555000 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.428 Min Fraction sorbed to airborne particulates (phi): 0.31 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 62.2 Log Koc: 1.794 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: 0.94 (estimated) Volatilization from Water: Henry LC: 1.2E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.961E+004 hours (3317 days) Half-Life from Model Lake : 8.687E+005 hours (3.619E+004 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.0215 0.303 1000 Water 48.2 900 1000 Soil 51.6 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 646 hr
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