- Double-bond stereo
- 2 of 2 defined stereocentres
(2S,3R)-N-Hydroxy-3-{[2-isobutyl-2-(methylsulfonyl)hydrazino]carbonyl}-5-methyl-2-[(2E)-3-phenyl-2-propen-1-yl]hexanamide
CC(C)C[C@H]([C@H](C/C=C/C1=CC=CC=C1)C(=O)NO)C(=O)N[N@@](CC(C)C)S(=O)(=O)C
InChI=1S/C22H35N3O5S/c1-16(2)14-20(21(26)23-25(15-17(3)4)31(5,29)30)19(22(27)24-28)13-9-12-18-10-7-6-8-11-18/h6-12,16-17,19-20,28H,13-15H2,1-5H3,(H,23,26)(H,24,27)/b12-9+/t19-,20+/m0/s1
BACZSFOSMGICGM-WQEUXLNQSA-N
CSID:8131174, http://www.chemspider.com/Chemical-Structure.8131174.html (accessed 10:52, Apr 19, 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) = 2.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 685.69 (Adapted Stein & Brown method) Melting Pt (deg C): 299.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.36E-019 (Modified Grain method) Subcooled liquid VP: 2.72E-016 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): 5.784 log Kow used: 2.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5763.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.28E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.435E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (KowWin est) Log Kaw used: -15.031 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.831 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6597 Biowin2 (Non-Linear Model) : 0.1634 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2188 (months ) Biowin4 (Primary Survey Model) : 3.1982 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -1.0092 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5532 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): 3.63E-014 Pa (2.72E-016 mm Hg) Log Koa (Koawin est ): 17.831 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.27E+007 Octanol/air (Koa) model: 1.66E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.5018 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 116.1018 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.183 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.106 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 4.575E+005 Log Koc: 5.660 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 = 1.453 (BCF = 28.4) log Kow used: 2.80 (estimated) Volatilization from Water: Henry LC: 2.28E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.469E+013 hours (2.279E+012 days) Half-Life from Model Lake : 5.966E+014 hours (2.486E+013 days) Removal In Wastewater Treatment: Total removal: 4.31 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.20 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 0.0414 1.49 1000 Water 16.8 1.44e+003 1000 Soil 82.9 2.88e+003 1000 Sediment 0.266 1.3e+004 0 Persistence Time: 1.55e+003 hr
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