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- Charge
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- 2 of 2 defined stereocentres
(Z)-2-[(1R,2S)-2-(6-Heptenoyl)cyclopentyl]-2-hydroxyethenediazonium
C=CCCCCC(=O)C1CCCC1C(=C[N+]#N)O
InChI=1S/C14H20N2O2/c1-2-3-4-5-9-13(17)11-7-6-8-12(11)14(18)10-16-15/h2,10-12H,1,3-9H2/p+1/b14-10-/t11-,12+/m0/s1
SMNSQZOYIVBOGK-BKATZTBISA-O
CSID:9098142, http://www.chemspider.com/Chemical-Structure.9098142.html (accessed 03:33, Jun 15, 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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.39 (Adapted Stein & Brown method) Melting Pt (deg C): 228.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-013 (Modified Grain method) Subcooled liquid VP: 1.76E-011 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): 25.46 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 790.61 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 : 5.01E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.495E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -6.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.169 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9482 Biowin2 (Non-Linear Model) : 0.7761 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8101 (weeks ) Biowin4 (Primary Survey Model) : 3.6385 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5798 Biowin6 (MITI Non-Linear Model): 0.3586 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1547 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): 2.35E-009 Pa (1.76E-011 mm Hg) Log Koa (Koawin est ): 10.169 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.28E+003 Octanol/air (Koa) model: 0.00362 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.225 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.5248 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.303 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec Half-Life = 0.490 Days (at 7E11 mol/cm3) Half-Life = 11.766 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 : 124 Log Koc: 2.093 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 = 1.979 (BCF = 95.38) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 5.01E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.845E+005 hours (7689 days) Half-Life from Model Lake : 2.013E+006 hours (8.388E+004 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 0.186 2.13 1000 Water 23.6 360 1000 Soil 75.2 720 1000 Sediment 1 3.24e+003 0 Persistence Time: 490 hr
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