Try beta.chemspider
- 3 of 3 defined stereocentres
(1R,9R,13S)-N,N-Dimethyltricyclo[7.3.1.0~2,7~]trideca-2,4,6,10-tetraen-13-amine
CN(C)[C@@H]1[C@@H]2CC=C[C@H]1Cc3c2cccc3
InChI=1S/C15H19N/c1-16(2)15-12-7-5-9-14(15)13-8-4-3-6-11(13)10-12/h3-8,12,14-15H,9-10H2,1-2H3/t12-,14+,15-/m0/s1
KUBLWHSLTUANRG-CFVMTHIKSA-N
CSID:2301321, http://www.chemspider.com/Chemical-Structure.2301321.html (accessed 02:34, Apr 27, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 300.07 (Adapted Stein & Brown method) Melting Pt (deg C): 73.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000672 (Modified Grain method) Subcooled liquid VP: 0.00194 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): 371.9 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.64 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.072E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -4.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.549 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5501 Biowin2 (Non-Linear Model) : 0.2518 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3232 (weeks-months) Biowin4 (Primary Survey Model) : 3.1149 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0179 Biowin6 (MITI Non-Linear Model): 0.0223 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1709 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): 0.259 Pa (0.00194 mm Hg) Log Koa (Koawin est ): 7.549 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.16E-005 Octanol/air (Koa) model: 8.69E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000419 Mackay model : 0.000927 Octanol/air (Koa) model: 0.000695 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 166.2235 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.772 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.000673 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.414E+004 Log Koc: 4.383 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 = 2.014 (BCF = 103.2) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 2.29E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 374.9 hours (15.62 days) Half-Life from Model Lake : 4212 hours (175.5 days) Removal In Wastewater Treatment: Total removal: 13.60 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.30 percent Total to Air: 0.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0335 0.727 1000 Water 18 900 1000 Soil 80.6 1.8e+003 1000 Sediment 1.37 8.1e+003 0 Persistence Time: 1.05e+003 hr
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