Try beta.chemspider
- Charge
- Double-bond stereo
(9E)-1,16-Diazoniatricyclo[25.3.1.1~12,16~]dotriaconta-1(31),9,12(32),13,15,27,29-heptaene
C\3=C/CCCCCCC[n+]1cccc(c1)CCCCCCCCCC[n+]2cccc(c2)C/3
InChI=1S/C30H46N2/c1-3-7-11-15-23-31-25-18-22-30(28-31)20-14-10-6-2-4-8-12-16-24-32-26-17-21-29(27-32)19-13-9-5-1/h9,13,17-18,21-22,25-28H,1-8,10-12,14-16,19-20,23-24H2/q+2/b13-9+
JXMHOCUXSOSZFO-UKTHLTGXSA-N
CSID:10480698, http://www.chemspider.com/Chemical-Structure.10480698.html (accessed 18:27, Apr 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) = 10.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.40 (Adapted Stein & Brown method) Melting Pt (deg C): 215.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.01E-011 (Modified Grain method) Subcooled liquid VP: 3.25E-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): 5.978e-008 log Kow used: 10.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0023009 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.880E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.99 (KowWin est) Log Kaw used: -3.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.126 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6499 Biowin2 (Non-Linear Model) : 0.1182 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0888 (months ) Biowin4 (Primary Survey Model) : 3.0835 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2988 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2382 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): 4.33E-007 Pa (3.25E-009 mm Hg) Log Koa (Koawin est ): 14.126 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.92 Octanol/air (Koa) model: 32.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.1377 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.563 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.752E+007 Log Koc: 7.677 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: 10.99 (estimated) Volatilization from Water: Henry LC: 1.79E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 70.32 hours (2.93 days) Half-Life from Model Lake : 942 hours (39.25 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00919 0.955 1000 Water 1.38 1.44e+003 1000 Soil 30.3 2.88e+003 1000 Sediment 68.3 1.3e+004 0 Persistence Time: 4.74e+003 hr
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