2-(Methylamino)-1-(spiro[cyclopentane-1,1'-inden]-3'-yl)ethanol
CNCC(C1=CC2(CCCC2)c3c1cccc3)O
InChI=1S/C16H21NO/c1-17-11-15(18)13-10-16(8-4-5-9-16)14-7-3-2-6-12(13)14/h2-3,6-7,10,15,17-18H,4-5,8-9,11H2,1H3
QZWJNLCOJAICKS-UHFFFAOYSA-N
CSID:166787, http://www.chemspider.com/Chemical-Structure.166787.html (accessed 14:08, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.71 (Adapted Stein & Brown method) Melting Pt (deg C): 124.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.82E-007 (Modified Grain method) Subcooled liquid VP: 2.75E-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): 275.8 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2059.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.73E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.274E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -8.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7603 Biowin2 (Non-Linear Model) : 0.5144 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6337 (weeks-months) Biowin4 (Primary Survey Model) : 3.5159 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3673 Biowin6 (MITI Non-Linear Model): 0.1713 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3428 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): 0.000367 Pa (2.75E-006 mm Hg) Log Koa (Koawin est ): 12.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00818 Octanol/air (Koa) model: 0.498 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.228 Mackay model : 0.396 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 177.9966 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.721 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.312 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3290 Log Koc: 3.517 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 = 1.335 (BCF = 21.63) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 3.73E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.449E+007 hours (1.02E+006 days) Half-Life from Model Lake : 2.671E+008 hours (1.113E+007 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 0.000365 0.841 1000 Water 11.7 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.827 8.1e+003 0 Persistence Time: 1.83e+003 hr
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