Try beta.chemspider
- Charge
- 2 of 4 defined stereocentres
N,N,N-Trimethyl[(15R,16S)-16-methyltetracyclo[6.6.2.0~2,7~.0~9,14~]hexadeca-2,4,6,9,11,13-hexaen-15-yl]methanaminium
c1ccc3c(c1)C4c2ccccc2C3[C@@H]([C@H]4C)C[N+](C)(C)C
InChI=1S/C21H26N/c1-14-19(13-22(2,3)4)21-17-11-7-5-9-15(17)20(14)16-10-6-8-12-18(16)21/h5-12,14,19-21H,13H2,1-4H3/q+1/t14-,19-,20?,21?/m1/s1
BYRDVUOMLBWELU-VMVSDCNISA-N
CSID:9135972, http://www.chemspider.com/Chemical-Structure.9135972.html (accessed 02:59, 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) = -0.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.92 (Adapted Stein & Brown method) Melting Pt (deg C): 227.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.05E-011 (Modified Grain method) Subcooled liquid VP: 4.49E-009 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): 1261 log Kow used: -0.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00085576 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.307E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.09 (KowWin est) Log Kaw used: -12.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.119 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7177 Biowin2 (Non-Linear Model) : 0.5025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4032 (weeks-months) Biowin4 (Primary Survey Model) : 3.2887 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0450 Biowin6 (MITI Non-Linear Model): 0.0193 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7412 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): 5.99E-007 Pa (4.49E-009 mm Hg) Log Koa (Koawin est ): 12.119 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.01 Octanol/air (Koa) model: 0.323 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.963 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.0967 E-12 cm3/molecule-sec Half-Life = 0.288 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.460 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.953E+005 Log Koc: 5.695 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 = 0.500 (BCF = 3.162) log Kow used: -0.09 (estimated) Volatilization from Water: Henry LC: 1.51E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.631E+010 hours (2.763E+009 days) Half-Life from Model Lake : 7.234E+011 hours (3.014E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.25e-005 6.92 1000 Water 45.9 900 1000 Soil 54 1.8e+003 1000 Sediment 0.0888 8.1e+003 0 Persistence Time: 980 hr
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