Try beta.chemspider
- Charge
- Double-bond stereo
- 3 of 3 defined stereocentres
(Z)-2-{(7R,8S,9R)-8-[(Benzyloxy)methyl]-9-methyl-1,4-dioxaspiro[4.4]non-7-yl}-2-hydroxyethenediazonium
N#[N+]\C=C(/O)[C@@H]2CC1(OCCO1)[C@@H]([C@H]2COCc3ccccc3)C
InChI=1S/C18H22N2O4/c1-13-16(12-22-11-14-5-3-2-4-6-14)15(17(21)10-20-19)9-18(13)23-7-8-24-18/h2-6,10,13,15-16H,7-9,11-12H2,1H3/p+1/b17-10-/t13-,15-,16-/m1/s1
APHQHFPPGHGVBY-VMXBSNBSSA-O
CSID:8512208, http://www.chemspider.com/Chemical-Structure.8512208.html (accessed 12:57, Jun 26, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.61 (Adapted Stein & Brown method) Melting Pt (deg C): 262.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-016 (Modified Grain method) Subcooled liquid VP: 8.45E-014 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): 7.702 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 691.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diazoniums Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.189E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -10.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1956 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4351 (weeks-months) Biowin4 (Primary Survey Model) : 3.3646 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1214 Biowin6 (MITI Non-Linear Model): 0.0089 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0326 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): 1.13E-011 Pa (8.45E-014 mm Hg) Log Koa (Koawin est ): 13.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.66E+005 Octanol/air (Koa) model: 16.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.3389 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.346 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 : 13.22 Log Koc: 1.121 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 = 2.020 (BCF = 104.8) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 1.22E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.736E+008 hours (3.64E+007 days) Half-Life from Model Lake : 9.53E+009 hours (3.971E+008 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 0.0905 2.42 1000 Water 17.1 900 1000 Soil 81.5 1.8e+003 1000 Sediment 1.33 8.1e+003 0 Persistence Time: 1.13e+003 hr
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