3'-Ethyl-1',3'-dimethyl-1',3'-dihydrospiro[benzo[f]chromene-3,2'-indole]
CCC1(c2ccccc2N(C13C=Cc4c5ccccc5ccc4O3)C)C
InChI=1S/C24H23NO/c1-4-23(2)20-11-7-8-12-21(20)25(3)24(23)16-15-19-18-10-6-5-9-17(18)13-14-22(19)26-24/h5-16H,4H2,1-3H3
JBFSZZLFGMSOOS-UHFFFAOYSA-N
CSID:2498014, http://www.chemspider.com/Chemical-Structure.2498014.html (accessed 06:55, Mar 29, 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) = 8.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.89 (Adapted Stein & Brown method) Melting Pt (deg C): 192.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.21E-009 (Modified Grain method) Subcooled liquid VP: 3.51E-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): 0.0006417 log Kow used: 8.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0006281 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.348E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.24 (KowWin est) Log Kaw used: -5.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.288 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1438 Biowin2 (Non-Linear Model) : 0.0052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7074 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8373 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0871 Biowin6 (MITI Non-Linear Model): 0.0133 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0433 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): 4.68E-005 Pa (3.51E-007 mm Hg) Log Koa (Koawin est ): 13.288 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0641 Octanol/air (Koa) model: 4.76 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.698 Mackay model : 0.837 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 297.6874 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.870 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.768 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.542E+005 Log Koc: 5.657 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 = 3.112 (BCF = 1295) log Kow used: 8.24 (estimated) Volatilization from Water: Henry LC: 2.19E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4942 hours (205.9 days) Half-Life from Model Lake : 5.407E+004 hours (2253 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00348 0.809 1000 Water 0.751 4.32e+003 1000 Soil 39.7 8.64e+003 1000 Sediment 59.5 3.89e+004 0 Persistence Time: 1.07e+004 hr
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