Try beta.chemspider
- 1 of 1 defined stereocentres
(9S)-2,7-Difluoro-4-methoxy-2'H,5'H-spiro[fluorene-9,4'-imidazolidine]-2',5'-dione
COc1cc(cc2c1-c3ccc(cc3[C@@]24C(=O)NC(=O)N4)F)F
InChI=1S/C16H10F2N2O3/c1-23-12-6-8(18)5-11-13(12)9-3-2-7(17)4-10(9)16(11)14(21)19-15(22)20-16/h2-6H,1H3,(H2,19,20,21,22)/t16-/m0/s1
FYDPXVSFSSBHGW-INIZCTEOSA-N
CSID:2339385, http://www.chemspider.com/Chemical-Structure.2339385.html (accessed 03:57, 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) = 1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.66 (Adapted Stein & Brown method) Melting Pt (deg C): 226.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.11E-011 (Modified Grain method) Subcooled liquid VP: 4.56E-009 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): 233.9 log Kow used: 1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.468 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.60E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.533E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.90 (KowWin est) Log Kaw used: -9.640 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7443 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8725 (months ) Biowin4 (Primary Survey Model) : 3.2417 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0875 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2683 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): 6.08E-007 Pa (4.56E-009 mm Hg) Log Koa (Koawin est ): 11.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.93 Octanol/air (Koa) model: 0.0851 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.872 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 138.6466 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.926 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.720000 E-17 cm3/molecule-sec Half-Life = 0.308 Days (at 7E11 mol/cm3) Half-Life = 7.394 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1433 Log Koc: 3.156 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 = 0.765 (BCF = 5.819) log Kow used: 1.90 (estimated) Volatilization from Water: Henry LC: 5.6E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.859E+008 hours (7.747E+006 days) Half-Life from Model Lake : 2.028E+009 hours (8.451E+007 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.07 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 0.0103 1.48 1000 Water 26.4 1.44e+003 1000 Soil 73.5 2.88e+003 1000 Sediment 0.0932 1.3e+004 0 Persistence Time: 1.62e+003 hr
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