Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(1Z,6R)-1-Hydroxy-1-methoxy-6-(4-methoxy-3-methylphenyl)-3-oxo-1-heptene-2-diazonium
N#[N+]/C(=C(/O)OC)C(=O)CC[C@H](c1ccc(OC)c(c1)C)C
InChI=1S/C16H20N2O4/c1-10(12-6-8-14(21-3)11(2)9-12)5-7-13(19)15(18-17)16(20)22-4/h6,8-10H,5,7H2,1-4H3/p+1/t10-/m1/s1
SAJYRXFKMOHDQL-SNVBAGLBSA-O
CSID:9349284, http://www.chemspider.com/Chemical-Structure.9349284.html (accessed 23:04, May 21, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.19 (Adapted Stein & Brown method) Melting Pt (deg C): 252.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-015 (Modified Grain method) Subcooled liquid VP: 4.29E-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): 28.88 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1092 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 : 1.09E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.989E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -9.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.391 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8155 Biowin2 (Non-Linear Model) : 0.6036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4698 (weeks-months) Biowin4 (Primary Survey Model) : 3.4880 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4597 Biowin6 (MITI Non-Linear Model): 0.1949 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6889 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): 5.72E-011 Pa (4.29E-013 mm Hg) Log Koa (Koawin est ): 12.391 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.24E+004 Octanol/air (Koa) model: 0.604 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.7726 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.081 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 : 12.27 Log Koc: 1.089 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 = 1.642 (BCF = 43.83) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 1.09E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.386E+007 hours (3.911E+006 days) Half-Life from Model Lake : 1.024E+009 hours (4.266E+007 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 0.0805 2.02 1000 Water 18.5 900 1000 Soil 80.9 1.8e+003 1000 Sediment 0.462 8.1e+003 0 Persistence Time: 1.08e+003 hr
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