Try beta.chemspider
- Charge
- 3 of 3 defined stereocentres
(1Z)-1-Hydroxy-1-{[(1S,2S,5R)-5-methyl-2-(2-methyl-2-propanyl)cyclohexyl]oxy}-3-oxo-6-phenyl-1-hexene-2-diazonium
N#[N+]/C(=C(/O)O[C@@H]1[C@@H](CC[C@H](C1)C)C(C)(C)C)C(=O)CCCc2ccccc2
InChI=1S/C23H32N2O3/c1-16-13-14-18(23(2,3)4)20(15-16)28-22(27)21(25-24)19(26)12-8-11-17-9-6-5-7-10-17/h5-7,9-10,16,18,20H,8,11-15H2,1-4H3/p+1/t16-,18-,20+/m1/s1
ONFXJHGSRGRQAC-POAQFYNOSA-O
CSID:8493344, http://www.chemspider.com/Chemical-Structure.8493344.html (accessed 04:45, Jun 1, 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) = 6.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.21 (Adapted Stein & Brown method) Melting Pt (deg C): 281.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.26E-018 (Modified Grain method) Subcooled liquid VP: 4.34E-015 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): 0.01139 log Kow used: 6.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5338 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 : 9.45E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.788E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.46 (KowWin est) Log Kaw used: -7.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.873 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5349 Biowin2 (Non-Linear Model) : 0.0303 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2355 (months ) Biowin4 (Primary Survey Model) : 3.2152 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1196 Biowin6 (MITI Non-Linear Model): 0.0084 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1637 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): 5.79E-013 Pa (4.34E-015 mm Hg) Log Koa (Koawin est ): 13.873 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.18E+006 Octanol/air (Koa) model: 18.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.0529 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.087 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 : 1623 Log Koc: 3.210 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 = 4.276 (BCF = 1.889e+004) log Kow used: 6.46 (estimated) Volatilization from Water: Henry LC: 9.45E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.216E+006 hours (5.069E+004 days) Half-Life from Model Lake : 1.327E+007 hours (5.53E+005 days) Removal In Wastewater Treatment: Total removal: 93.38 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.60 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 0.0199 2.03 1000 Water 1.98 1.44e+003 1000 Soil 33.7 2.88e+003 1000 Sediment 64.3 1.3e+004 0 Persistence Time: 4.39e+003 hr
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