17,17-Dimethyl-3-[2-(1-pyrrolidinyl)ethoxy]gona-1,3,5(10),8,11,13-hexaene
CC1(CCc2c1ccc-3c2CCc4c3ccc(c4)OCCN5CCCC5)C
InChI=1S/C25H31NO/c1-25(2)12-11-23-22-7-5-18-17-19(27-16-15-26-13-3-4-14-26)6-8-20(18)21(22)9-10-24(23)25/h6,8-10,17H,3-5,7,11-16H2,1-2H3
PMVGQBXQIGQQAY-UHFFFAOYSA-N
CSID:2308556, http://www.chemspider.com/Chemical-Structure.2308556.html (accessed 21:13, Mar 28, 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) = 6.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.27 (Adapted Stein & Brown method) Melting Pt (deg C): 189.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.19E-009 (Modified Grain method) Subcooled liquid VP: 4.84E-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): 0.08463 log Kow used: 6.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12204 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.166E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.79 (KowWin est) Log Kaw used: -5.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0518 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7749 (months ) Biowin4 (Primary Survey Model) : 2.7379 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2375 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3125 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): 6.45E-005 Pa (4.84E-007 mm Hg) Log Koa (Koawin est ): 12.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0465 Octanol/air (Koa) model: 0.37 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.627 Mackay model : 0.788 Octanol/air (Koa) model: 0.967 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 393.3245 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.580 Min Ozone Reaction: OVERALL Ozone Rate Constant = 17.700001 E-17 cm3/molecule-sec Half-Life = 0.065 Days (at 7E11 mol/cm3) Half-Life = 1.554 Hrs Fraction sorbed to airborne particulates (phi): 0.707 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.54E+005 Log Koc: 5.743 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 = 4.532 (BCF = 3.403e+004) log Kow used: 6.79 (estimated) Volatilization from Water: Henry LC: 1E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.113E+004 hours (463.9 days) Half-Life from Model Lake : 1.216E+005 hours (5068 days) Removal In Wastewater Treatment: Total removal: 93.73 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.95 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 0.00479 0.46 1000 Water 1.69 1.44e+003 1000 Soil 31.3 2.88e+003 1000 Sediment 67 1.3e+004 0 Persistence Time: 4.5e+003 hr
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