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- Charge
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- 1 of 1 defined stereocentres
(E)-2-Hydroxy-2-[(3S)-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-3-isoquinolinyl]ethenediazonium
N#[N+]\C=C(\O)[C@H]2N(C(=O)OC(C)(C)C)Cc1ccccc1C2
InChI=1S/C16H19N3O3/c1-16(2,3)22-15(21)19-10-12-7-5-4-6-11(12)8-13(19)14(20)9-18-17/h4-7,9,13H,8,10H2,1-3H3/p+1/b14-9+/t13-/m0/s1
RTQOUZUTHOOVDU-FYQHACEVSA-O
CSID:8932030, http://www.chemspider.com/Chemical-Structure.8932030.html (accessed 04:38, Jun 1, 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): 579.76 (Adapted Stein & Brown method) Melting Pt (deg C): 249.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-015 (Modified Grain method) Subcooled liquid VP: 6.35E-013 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): 12.51 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 495.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diazoniums Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.21E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.251E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -10.764 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.254 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8664 Biowin2 (Non-Linear Model) : 0.6913 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3817 (weeks-months) Biowin4 (Primary Survey Model) : 3.5559 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0367 Biowin6 (MITI Non-Linear Model): 0.0145 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4094 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): 8.47E-011 Pa (6.35E-013 mm Hg) Log Koa (Koawin est ): 14.254 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.54E+004 Octanol/air (Koa) model: 44.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.4350 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.468 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 841.9 Log Koc: 2.925 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.774E-014 L/mol-sec Kb Half-Life at pH 8: 3.804E+011 years Kb Half-Life at pH 7: 3.804E+012 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.985 (BCF = 96.67) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 4.21E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.418E+009 hours (1.008E+008 days) Half-Life from Model Lake : 2.638E+010 hours (1.099E+009 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 0.0954 2.62 1000 Water 17 900 1000 Soil 81.6 1.8e+003 1000 Sediment 1.21 8.1e+003 0 Persistence Time: 1.14e+003 hr
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