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2-[2-(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)ethoxy]-N,N-diethylethanamine
CCN(CC)CCOCCC1=CCC2CC1C2(C)C
InChI=1S/C17H31NO/c1-5-18(6-2)10-12-19-11-9-14-7-8-15-13-16(14)17(15,3)4/h7,15-16H,5-6,8-13H2,1-4H3
BZRYYBWNOUALTQ-UHFFFAOYSA-N
CSID:64868, http://www.chemspider.com/Chemical-Structure.64868.html (accessed 06:12, Apr 25, 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) = 4.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 316.68 (Adapted Stein & Brown method) Melting Pt (deg C): 90.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000801 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): 137.5 @ 2.5 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 20.15 log Kow used: 4.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.968 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.43E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.388E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.67 (KowWin est) Log Kaw used: -3.853 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1154 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1370 (months ) Biowin4 (Primary Survey Model) : 3.0136 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2754 Biowin6 (MITI Non-Linear Model): 0.0580 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2272 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): 0.107 Pa (0.000801 mm Hg) Log Koa (Koawin est ): 8.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.81E-005 Octanol/air (Koa) model: 8.18E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00101 Mackay model : 0.00224 Octanol/air (Koa) model: 0.00651 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.0049 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.578 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00163 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6612 Log Koc: 3.820 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 = 2.899 (BCF = 791.9) log Kow used: 4.67 (estimated) Volatilization from Water: Henry LC: 3.43E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 279.8 hours (11.66 days) Half-Life from Model Lake : 3189 hours (132.9 days) Removal In Wastewater Treatment: Total removal: 64.61 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.97 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0106 0.412 1000 Water 10.9 1.44e+003 1000 Soil 73.1 2.88e+003 1000 Sediment 15.9 1.3e+004 0 Persistence Time: 1.89e+003 hr
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