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(1Z,3S)-3-Acetoxy-2-hydroxy-4-methyl-1-pentene-1-diazonium
N#[N+]/C=C(\O)[C@@H](OC(=O)C)C(C)C
InChI=1S/C8H12N2O3/c1-5(2)8(13-6(3)11)7(12)4-10-9/h4-5,8H,1-3H3/p+1/b7-4-/t8-/m0/s1
OMTNLLDJKNWUCV-NZGHECTNSA-O
CSID:8996648, http://www.chemspider.com/Chemical-Structure.8996648.html (accessed 07:20, Jul 12, 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) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.41 (Adapted Stein & Brown method) Melting Pt (deg C): 190.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.78E-011 (Modified Grain method) Subcooled liquid VP: 4.81E-009 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): 3375 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0331e+005 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 : 9.85E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.339E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -6.395 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.785 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1461 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1145 (weeks ) Biowin4 (Primary Survey Model) : 3.9822 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5961 Biowin6 (MITI Non-Linear Model): 0.6194 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2363 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 6.41E-007 Pa (4.81E-009 mm Hg) Log Koa (Koawin est ): 7.785 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.68 Octanol/air (Koa) model: 1.5E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.0012 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.8608 E-12 cm3/molecule-sec Half-Life = 0.182 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.181 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec Kb Half-Life at pH 8: 7.829 years Kb Half-Life at pH 7: 78.287 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.370 (BCF = 2.346) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 9.85E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.089E+004 hours (3370 days) Half-Life from Model Lake : 8.826E+005 hours (3.677E+004 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.353 3.69 1000 Water 37.4 360 1000 Soil 62.2 720 1000 Sediment 0.0843 3.24e+003 0 Persistence Time: 418 hr
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