Try beta.chemspider
- Charge
- 4 of 4 defined stereocentres
(1S,9R,10R,12R)-4-Hydroxy-1-methoxy-12-[(4-methoxybenzyl)oxy]-11-oxatricyclo[7.2.1.0~5,10~]dodeca-3,5-diene-3-diazonium
N#[N+]\C4=C(/O)\C2=C\CC[C@H]3[C@@H](OCc1ccc(OC)cc1)[C@@](OC)(O[C@@H]23)C4
InChI=1S/C20H22N2O5/c1-24-13-8-6-12(7-9-13)11-26-19-15-5-3-4-14-17(23)16(22-21)10-20(19,25-2)27-18(14)15/h4,6-9,15,18-19H,3,5,10-11H2,1-2H3/p+1/t15-,18+,19-,20+/m1/s1
DATGIVLTYWEPON-NMLACTOBSA-O
CSID:9047614, http://www.chemspider.com/Chemical-Structure.9047614.html (accessed 12:16, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.18 (Adapted Stein & Brown method) Melting Pt (deg C): 280.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.15E-018 (Modified Grain method) Subcooled liquid VP: 5.42E-015 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): 16.46 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 234.33 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diazoniums Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.32E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.420E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -12.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2108 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2665 (weeks-months) Biowin4 (Primary Survey Model) : 3.3791 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1403 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0829 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): 7.23E-013 Pa (5.42E-015 mm Hg) Log Koa (Koawin est ): 15.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.15E+006 Octanol/air (Koa) model: 818 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 = 254.7574 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.504 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.419 Min 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 : 17 Log Koc: 1.231 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 = 1.505 (BCF = 31.99) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 5.32E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.121E+011 hours (8.837E+009 days) Half-Life from Model Lake : 2.314E+012 hours (9.641E+010 days) Removal In Wastewater Treatment: Total removal: 4.66 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.55 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 0.00523 0.11 1000 Water 20.2 900 1000 Soil 79.4 1.8e+003 1000 Sediment 0.339 8.1e+003 0 Persistence Time: 1.01e+003 hr
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