Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(1Z)-1-Hydroxy-1-methoxy-5-[(4R,5R)-2-methyl-4,5-diphenyl-1,3-dioxolan-2-yl]-3-oxo-1-pentene-2-diazonium
O=C(C(\[N+]#N)=C(/O)OC)CCC2(O[C@H](c1ccccc1)[C@H](O2)c3ccccc3)C
InChI=1S/C22H22N2O5/c1-22(14-13-17(25)18(24-23)21(26)27-2)28-19(15-9-5-3-6-10-15)20(29-22)16-11-7-4-8-12-16/h3-12,19-20H,13-14H2,1-2H3/p+1/t19-,20-/m1/s1
AKCPAPYYOQYBRS-WOJBJXKFSA-O
CSID:8867358, http://www.chemspider.com/Chemical-Structure.8867358.html (accessed 11:59, Jun 16, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 685.02 (Adapted Stein & Brown method) Melting Pt (deg C): 299.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-019 (Modified Grain method) Subcooled liquid VP: 2.86E-016 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): 3.344 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 101.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diazoniums Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.09E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.905E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -12.777 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.277 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0912 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2931 (weeks-months) Biowin4 (Primary Survey Model) : 3.2548 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0730 Biowin6 (MITI Non-Linear Model): 0.0124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3484 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): 3.81E-014 Pa (2.86E-016 mm Hg) Log Koa (Koawin est ): 16.277 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.87E+007 Octanol/air (Koa) model: 4.65E+003 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 = 120.1596 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.068 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec Half-Life = 1.310 Days (at 7E11 mol/cm3) Half-Life = 31.433 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 : 12.07 Log Koc: 1.082 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 = 1.996 (BCF = 99.07) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 4.09E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.847E+011 hours (1.186E+010 days) Half-Life from Model Lake : 3.105E+012 hours (1.294E+011 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 0.0773 2 1000 Water 17.3 900 1000 Soil 81.4 1.8e+003 1000 Sediment 1.25 8.1e+003 0 Persistence Time: 1.12e+003 hr
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