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- 2 of 2 defined stereocentres
N-[(1S,2S)-2-Methylcyclohexyl]-1-butanesulfonamide
O=S(=O)(N[C@H]1CCCC[C@@H]1C)CCCC
InChI=1S/C11H23NO2S/c1-3-4-9-15(13,14)12-11-8-6-5-7-10(11)2/h10-12H,3-9H2,1-2H3/t10-,11-/m0/s1
YDPGKKSSJWPHCV-QWRGUYRKSA-N
CSID:6363638, http://www.chemspider.com/Chemical-Structure.6363638.html (accessed 07:34, Jun 17, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 335.33 (Adapted Stein & Brown method) Melting Pt (deg C): 103.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.01E-005 (Modified Grain method) Subcooled liquid VP: 0.000293 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): 26.98 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1439 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.62E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.702E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -2.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7449 Biowin2 (Non-Linear Model) : 0.8232 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9818 (weeks ) Biowin4 (Primary Survey Model) : 3.7801 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2707 Biowin6 (MITI Non-Linear Model): 0.1000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0360 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): 0.0391 Pa (0.000293 mm Hg) Log Koa (Koawin est ): 6.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.68E-005 Octanol/air (Koa) model: 8.13E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00277 Mackay model : 0.00611 Octanol/air (Koa) model: 6.5E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.7402 E-12 cm3/molecule-sec Half-Life = 0.224 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.689 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00444 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 446.6 Log Koc: 2.650 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 = 2.036 (BCF = 108.6) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 2.62E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 35.7 hours (1.487 days) Half-Life from Model Lake : 517.5 hours (21.56 days) Removal In Wastewater Treatment: Total removal: 15.36 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.93 percent Total to Air: 1.23 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.566 5.38 1000 Water 23.2 360 1000 Soil 75.1 720 1000 Sediment 1.14 3.24e+003 0 Persistence Time: 457 hr
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