Try beta.chemspider
5-(3-Fluoro-4-methoxyphenyl)-6-[4-(methylsulfonyl)phenyl]spiro[2.4]hept-5-ene
COC1=C(C=C(C=C1)C2=C(CC3(C2)CC3)C4=CC=C(C=C4)S(=O)(=O)C)F
InChI=1S/C21H21FO3S/c1-25-20-8-5-15(11-19(20)22)18-13-21(9-10-21)12-17(18)14-3-6-16(7-4-14)26(2,23)24/h3-8,11H,9-10,12-13H2,1-2H3
BEOGCILHKFFOIQ-UHFFFAOYSA-N
CSID:8746722, http://www.chemspider.com/Chemical-Structure.8746722.html (accessed 11:26, 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) = 5.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.44 (Adapted Stein & Brown method) Melting Pt (deg C): 197.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.58E-009 (Modified Grain method) Subcooled liquid VP: 1.71E-007 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): 0.07361 log Kow used: 5.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18554 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.718E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.61 (KowWin est) Log Kaw used: -7.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.654 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2918 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6989 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2475 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0216 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6273 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): 2.28E-005 Pa (1.71E-007 mm Hg) Log Koa (Koawin est ): 12.654 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.132 Octanol/air (Koa) model: 1.11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.826 Mackay model : 0.913 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.6333 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.064 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.263E+005 Log Koc: 5.355 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 = 3.618 (BCF = 4146) log Kow used: 5.61 (estimated) Volatilization from Water: Henry LC: 2.21E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.113E+005 hours (2.13E+004 days) Half-Life from Model Lake : 5.578E+006 hours (2.324E+005 days) Removal In Wastewater Treatment: Total removal: 89.52 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.77 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 0.000163 0.0255 1000 Water 2.47 4.32e+003 1000 Soil 55.6 8.64e+003 1000 Sediment 41.9 3.89e+004 0 Persistence Time: 7.5e+003 hr
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