3'-Chloro-N,N-dimethylspiro[cyclohex-2-ene-1,5'-dibenzo[a,d][7]annulen]-4-amine
CN(C)C1CCC2(C=C1)c3ccccc3C=Cc4c2cc(cc4)Cl
InChI=1S/C22H22ClN/c1-24(2)19-11-13-22(14-12-19)20-6-4-3-5-16(20)7-8-17-9-10-18(23)15-21(17)22/h3-11,13,15,19H,12,14H2,1-2H3
FZXSXMYFIZKXPT-UHFFFAOYSA-N
CSID:2302161, http://www.chemspider.com/Chemical-Structure.2302161.html (accessed 08:37, Apr 20, 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) = 6.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 413.94 (Adapted Stein & Brown method) Melting Pt (deg C): 156.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-007 (Modified Grain method) Subcooled liquid VP: 3.8E-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): 0.2113 log Kow used: 6.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.047158 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.12E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.577E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.51 (KowWin est) Log Kaw used: -4.428 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.938 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0871 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8168 (months ) Biowin4 (Primary Survey Model) : 2.8211 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1743 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8438 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): 0.000507 Pa (3.8E-006 mm Hg) Log Koa (Koawin est ): 10.938 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00592 Octanol/air (Koa) model: 0.0213 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.176 Mackay model : 0.321 Octanol/air (Koa) model: 0.63 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 342.4863 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.486 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.973330 E-17 cm3/molecule-sec Half-Life = 0.104 Days (at 7E11 mol/cm3) Half-Life = 2.506 Hrs Fraction sorbed to airborne particulates (phi): 0.249 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.589E+006 Log Koc: 6.201 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 = 4.313 (BCF = 2.057e+004) log Kow used: 6.51 (estimated) Volatilization from Water: Henry LC: 9.12E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1178 hours (49.1 days) Half-Life from Model Lake : 1.301E+004 hours (542 days) Removal In Wastewater Treatment: Total removal: 93.45 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.67 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 0.00633 0.577 1000 Water 1.95 1.44e+003 1000 Soil 32.3 2.88e+003 1000 Sediment 65.8 1.3e+004 0 Persistence Time: 4.32e+003 hr
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