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(Z)-2-Hydroxy-2-{(1S,2S)-2-[(1S)-1-methoxy-2-propen-1-yl]cyclohexyl}ethenediazonium
N#[N+]\C=C(/O)[C@H]1CCCC[C@@H]1[C@@H](OC)\C=C
InChI=1S/C12H18N2O2/c1-3-12(16-2)10-7-5-4-6-9(10)11(15)8-14-13/h3,8-10,12H,1,4-7H2,2H3/p+1/b11-8-/t9-,10-,12-/m0/s1
HSRIXQDYFHDSPR-LJEJOGRQSA-O
CSID:9746874, http://www.chemspider.com/Chemical-Structure.9746874.html (accessed 13:56, May 4, 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) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.64 (Adapted Stein & Brown method) Melting Pt (deg C): 209.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.2E-012 (Modified Grain method) Subcooled liquid VP: 2.92E-010 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): 59.13 log Kow used: 3.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10850 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 : 6.56E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.590E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (KowWin est) Log Kaw used: -5.572 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.792 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6064 Biowin2 (Non-Linear Model) : 0.2036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8815 (weeks ) Biowin4 (Primary Survey Model) : 3.6886 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3128 Biowin6 (MITI Non-Linear Model): 0.0885 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4895 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): 3.89E-008 Pa (2.92E-010 mm Hg) Log Koa (Koawin est ): 8.792 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 77.1 Octanol/air (Koa) model: 0.000152 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.012 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.1627 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.209 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 : 36.75 Log Koc: 1.565 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 = 1.777 (BCF = 59.87) log Kow used: 3.22 (estimated) Volatilization from Water: Henry LC: 6.56E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.334E+004 hours (555.8 days) Half-Life from Model Lake : 1.456E+005 hours (6068 days) Removal In Wastewater Treatment: Total removal: 8.06 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.92 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 0.179 2.01 1000 Water 24 360 1000 Soil 75.2 720 1000 Sediment 0.611 3.24e+003 0 Persistence Time: 485 hr
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