Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(6S)-8,8-Dimethyl-9-thia-2-azoniaspiro[5.5]undec-1-ene
S2C(C[C@@]1(\C=[NH+]/CCC1)CC2)(C)C
InChI=1S/C11H19NS/c1-10(2)8-11(5-7-13-10)4-3-6-12-9-11/h9H,3-8H2,1-2H3/p+1/t11-/m0/s1
ODUDOSYPJVDOBK-NSHDSACASA-O
CSID:5317828, http://www.chemspider.com/Chemical-Structure.5317828.html (accessed 11:42, Jul 7, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.59 (Adapted Stein & Brown method) Melting Pt (deg C): 175.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.7E-008 (Modified Grain method) Subcooled liquid VP: 2.47E-006 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): 2.663e+004 log Kow used: 0.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.696 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.12E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.566E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.26 (KowWin est) Log Kaw used: -9.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.862 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2853 Biowin2 (Non-Linear Model) : 0.0372 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3366 (weeks-months) Biowin4 (Primary Survey Model) : 3.2547 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3797 Biowin6 (MITI Non-Linear Model): 0.3060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1099 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): 0.000329 Pa (2.47E-006 mm Hg) Log Koa (Koawin est ): 9.862 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00911 Octanol/air (Koa) model: 0.00179 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.248 Mackay model : 0.422 Octanol/air (Koa) model: 0.125 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.7178 E-12 cm3/molecule-sec Half-Life = 0.360 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.319 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7556 Log Koc: 3.878 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 = 0.500 (BCF = 3.162) log Kow used: 0.26 (estimated) Volatilization from Water: Henry LC: 6.12E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.347E+008 hours (5.614E+006 days) Half-Life from Model Lake : 1.47E+009 hours (6.124E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000121 8.64 1000 Water 45.2 900 1000 Soil 54.7 1.8e+003 1000 Sediment 0.0884 8.1e+003 0 Persistence Time: 989 hr
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