Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(1S,6S)-6-({2-[(4-Methylphenyl)sulfonyl]hydrazino}carbonyl)-3-cyclohexene-1-carboxylate
O=C(NNS(=O)(=O)c1ccc(cc1)C)[C@@H]2[C@@H](C([O-])=O)C\C=C/C2
InChI=1S/C15H18N2O5S/c1-10-6-8-11(9-7-10)23(21,22)17-16-14(18)12-4-2-3-5-13(12)15(19)20/h2-3,6-9,12-13,17H,4-5H2,1H3,(H,16,18)(H,19,20)/p-1/t12-,13-/m0/s1
MIYKMNXXUFYOBL-STQMWFEESA-M
CSID:5355249, http://www.chemspider.com/Chemical-Structure.5355249.html (accessed 15:25, Jul 6, 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.22 (Adapted Stein & Brown method) Melting Pt (deg C): 243.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-012 (Modified Grain method) Subcooled liquid VP: 5.9E-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): 241.4 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39382 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.50E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.740E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -14.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.243 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7138 Biowin2 (Non-Linear Model) : 0.3598 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7411 (weeks-months) Biowin4 (Primary Survey Model) : 3.6766 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3353 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0388 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): 7.87E-008 Pa (5.9E-010 mm Hg) Log Koa (Koawin est ): 16.243 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 38.1 Octanol/air (Koa) model: 4.3E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.6166 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.654 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 810.1 Log Koc: 2.909 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: 1.73 (estimated) Volatilization from Water: Henry LC: 7.5E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.436E+013 hours (5.983E+011 days) Half-Life from Model Lake : 1.567E+014 hours (6.527E+012 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 1.94e-006 0.971 1000 Water 28.3 900 1000 Soil 71.6 1.8e+003 1000 Sediment 0.0836 8.1e+003 0 Persistence Time: 1.29e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight