Try beta.chemspider
- Charge
- Double-bond stereo
- 1 of 1 defined stereocentres
(1Z,3R)-3-({[(Benzyloxy)carbonyl]amino}oxy)-2-hydroxy-5-methyl-1-hexene-1-diazonium
N#[N+]\C=C(/O)[C@H](ONC(=O)OCc1ccccc1)CC(C)C
InChI=1S/C15H19N3O4/c1-11(2)8-14(13(19)9-17-16)22-18-15(20)21-10-12-6-4-3-5-7-12/h3-7,9,11,14H,8,10H2,1-2H3,(H-,18,19,20)/p+1/b13-9-/t14-/m1/s1
FAORMJRVCOJHKM-RNQWEJQRSA-O
CSID:9510685, http://www.chemspider.com/Chemical-Structure.9510685.html (accessed 16:23, 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.92 (Adapted Stein & Brown method) Melting Pt (deg C): 251.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-015 (Modified Grain method) Subcooled liquid VP: 5.06E-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): 13.89 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 813.64 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 : 1.53E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.049E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -11.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.614 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0424 Biowin2 (Non-Linear Model) : 0.9362 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7286 (weeks-months) Biowin4 (Primary Survey Model) : 3.5834 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0736 Biowin6 (MITI Non-Linear Model): 0.0103 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0962 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): 6.75E-011 Pa (5.06E-013 mm Hg) Log Koa (Koawin est ): 14.614 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.45E+004 Octanol/air (Koa) model: 101 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 = 68.8716 E-12 cm3/molecule-sec Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.864 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 : 1928 Log Koc: 3.285 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.720E+000 L/mol-sec Kb Half-Life at pH 8: 2.156 days Kb Half-Life at pH 7: 21.562 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.923 (BCF = 83.8) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 1.53E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.698E+009 hours (2.791E+008 days) Half-Life from Model Lake : 7.307E+010 hours (3.044E+009 days) Removal In Wastewater Treatment: Total removal: 11.14 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 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 0.111 3.23 1000 Water 16.9 900 1000 Soil 82 1.8e+003 1000 Sediment 0.991 8.1e+003 0 Persistence Time: 1.16e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight